Molecule SMILES: CC1C2N1CC(C)C2=O
Rotational constants A, B, C (GHz): 2.55164, 1.4691, 1.22495
Dipole moment mu (Debye): 2.4328
Isotropic polarizability alpha (Bohr^3): 79.1
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.2109
Electronic spatial extent r2 (Bohr^2): 1123.7614
Zero-point vibrational energy (Hartree): 0.171029
Internal energy at 0 K (Hartree): -403.154419
Internal energy at 298.15 K (Hartree): -403.145679
Enthalpy at 298.15 K (Hartree): -403.144735
Free energy at 298.15 K (Hartree): -403.187729
Heat capacity at 298.15 K (cal/mol K): 33.195
Atomization energy at 0 K (kcal/mol): -1929.9491101481
Atomization energy at 298.15 K (kcal/mol): -1942.240128931
Atomization enthalpy at 298.15 K (kcal/mol): -1953.502032954
Atomization free energy at 298.15 K (kcal/mol): -1794.602948956