Molecule SMILES: CC12CC(CC1N2)C=O
Rotational constants A, B, C (GHz): 3.73156, 1.02015, 0.90815
Dipole moment mu (Debye): 1.8417
Isotropic polarizability alpha (Bohr^3): 79.77
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): -0.0258
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 1322.0159
Zero-point vibrational energy (Hartree): 0.171252
Internal energy at 0 K (Hartree): -403.155417
Internal energy at 298.15 K (Hartree): -403.146786
Enthalpy at 298.15 K (Hartree): -403.145841
Free energy at 298.15 K (Hartree): -403.188976
Heat capacity at 298.15 K (cal/mol K): 32.77
Atomization energy at 0 K (kcal/mol): -1930.5753641301
Atomization energy at 298.15 K (kcal/mol): -1942.9347813941
Atomization enthalpy at 298.15 K (kcal/mol): -1954.196057908
Atomization free energy at 298.15 K (kcal/mol): -1795.3854526791