Molecule SMILES: CC1([NH2+]C2CC12)C([O-])=O
Rotational constants A, B, C (GHz): 2.85587, 1.41854, 1.25959
Dipole moment mu (Debye): 4.9762
Isotropic polarizability alpha (Bohr^3): 70.97
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0208
HOMO-LUMO gap (Hartree): 0.2647
Electronic spatial extent r2 (Bohr^2): 1061.3475
Zero-point vibrational energy (Hartree): 0.148088
Internal energy at 0 K (Hartree): -439.084837
Internal energy at 298.15 K (Hartree): -439.076757
Enthalpy at 298.15 K (Hartree): -439.075813
Free energy at 298.15 K (Hartree): -439.11739
Heat capacity at 298.15 K (cal/mol K): 31.302
Atomization energy at 0 K (kcal/mol): -1749.9525460611
Atomization energy at 298.15 K (kcal/mol): -1760.8799877871
Atomization enthalpy at 298.15 K (kcal/mol): -1770.9558998
Atomization free energy at 298.15 K (kcal/mol): -1627.2462986561