Molecule SMILES: CC1[NH2+]C2CC12C([O-])=O
Rotational constants A, B, C (GHz): 2.55766, 1.45761, 1.13469
Dipole moment mu (Debye): 13.0545
Isotropic polarizability alpha (Bohr^3): 73.28
HOMO energy (Hartree): -0.1777
LUMO energy (Hartree): -0.0089
HOMO-LUMO gap (Hartree): 0.1689
Electronic spatial extent r2 (Bohr^2): 1115.0972
Zero-point vibrational energy (Hartree): 0.147707
Internal energy at 0 K (Hartree): -439.027794
Internal energy at 298.15 K (Hartree): -439.019214
Enthalpy at 298.15 K (Hartree): -439.01827
Free energy at 298.15 K (Hartree): -439.061354
Heat capacity at 298.15 K (cal/mol K): 32.047
Atomization energy at 0 K (kcal/mol): -1714.157550174
Atomization energy at 298.15 K (kcal/mol): -1724.7712374001
Atomization enthalpy at 298.15 K (kcal/mol): -1734.847149413
Atomization free energy at 298.15 K (kcal/mol): -1592.0832043321