Molecule SMILES: CC1[NH2+]C2(CC12)C([O-])=O
Rotational constants A, B, C (GHz): 3.71914, 1.1682, 0.98328
Dipole moment mu (Debye): 5.2436
Isotropic polarizability alpha (Bohr^3): 72.8
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0061
HOMO-LUMO gap (Hartree): 0.2577
Electronic spatial extent r2 (Bohr^2): 1210.8724
Zero-point vibrational energy (Hartree): 0.148233
Internal energy at 0 K (Hartree): -439.088509
Internal energy at 298.15 K (Hartree): -439.080248
Enthalpy at 298.15 K (Hartree): -439.079304
Free energy at 298.15 K (Hartree): -439.121403
Heat capacity at 298.15 K (cal/mol K): 31.54
Atomization energy at 0 K (kcal/mol): -1752.2567591091
Atomization energy at 298.15 K (kcal/mol): -1763.0706217061
Atomization enthalpy at 298.15 K (kcal/mol): -1773.146533719
Atomization free energy at 298.15 K (kcal/mol): -1629.7644922731