Molecule SMILES: CC12CN1CCC2C=O
Rotational constants A, B, C (GHz): 2.49127, 1.46753, 1.11684
Dipole moment mu (Debye): 2.0632
Isotropic polarizability alpha (Bohr^3): 79.64
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0237
HOMO-LUMO gap (Hartree): 0.2158
Electronic spatial extent r2 (Bohr^2): 1147.1275
Zero-point vibrational energy (Hartree): 0.170993
Internal energy at 0 K (Hartree): -403.14897
Internal energy at 298.15 K (Hartree): -403.140348
Enthalpy at 298.15 K (Hartree): -403.139403
Free energy at 298.15 K (Hartree): -403.182484
Heat capacity at 298.15 K (cal/mol K): 32.741
Atomization energy at 0 K (kcal/mol): -1926.5298136071
Atomization energy at 298.15 K (kcal/mol): -1938.8948784521
Atomization enthalpy at 298.15 K (kcal/mol): -1950.156154966
Atomization free energy at 298.15 K (kcal/mol): -1791.311664251