Molecule SMILES: CC1CC11N2CC2C1=O
Rotational constants A, B, C (GHz): 2.59972, 1.5987, 1.18367
Dipole moment mu (Debye): 2.367
Isotropic polarizability alpha (Bohr^3): 77.78
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0211
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 1080.5861
Zero-point vibrational energy (Hartree): 0.146906
Internal energy at 0 K (Hartree): -401.909133
Internal energy at 298.15 K (Hartree): -401.900937
Enthalpy at 298.15 K (Hartree): -401.899993
Free energy at 298.15 K (Hartree): -401.941813
Heat capacity at 298.15 K (cal/mol K): 31.254
Atomization energy at 0 K (kcal/mol): -1776.372557488
Atomization energy at 298.15 K (kcal/mol): -1787.2278356791
Atomization enthalpy at 298.15 K (kcal/mol): -1797.303747692
Atomization free energy at 298.15 K (kcal/mol): -1654.0020273981