Molecule SMILES: C1CC12CNC2=O
Rotational constants A, B, C (GHz): 4.2776, 2.7435, 1.95157
Dipole moment mu (Debye): 3.6082
Isotropic polarizability alpha (Bohr^3): 58.89
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0348
HOMO-LUMO gap (Hartree): 0.2815
Electronic spatial extent r2 (Bohr^2): 669.2731
Zero-point vibrational energy (Hartree): 0.114095
Internal energy at 0 K (Hartree): -324.582904
Internal energy at 298.15 K (Hartree): -324.576296
Enthalpy at 298.15 K (Hartree): -324.575352
Free energy at 298.15 K (Hartree): -324.613702
Heat capacity at 298.15 K (cal/mol K): 23.844
Atomization energy at 0 K (kcal/mol): -1379.699645737
Atomization energy at 298.15 K (kcal/mol): -1387.995942226
Atomization enthalpy at 298.15 K (kcal/mol): -1395.701125237
Atomization free energy at 298.15 K (kcal/mol): -1287.773342291