Molecule SMILES: CC12CC1(NC2=O)C=O
Rotational constants A, B, C (GHz): 3.03821, 1.35835, 1.13728
Dipole moment mu (Debye): 1.5025
Isotropic polarizability alpha (Bohr^3): 71.44
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): -0.0485
HOMO-LUMO gap (Hartree): 0.2098
Electronic spatial extent r2 (Bohr^2): 1077.7121
Zero-point vibrational energy (Hartree): 0.12275
Internal energy at 0 K (Hartree): -437.895943
Internal energy at 298.15 K (Hartree): -437.887488
Enthalpy at 298.15 K (Hartree): -437.886544
Free energy at 298.15 K (Hartree): -437.929008
Heat capacity at 298.15 K (cal/mol K): 31.055
Atomization energy at 0 K (kcal/mol): -1631.762480929
Atomization energy at 298.15 K (kcal/mol): -1640.6775012921
Atomization enthalpy at 298.15 K (kcal/mol): -1649.5674212951
Atomization free energy at 298.15 K (kcal/mol): -1522.748479904