Molecule SMILES: NC(=O)C1C2CC1C2
Rotational constants A, B, C (GHz): 4.50272, 1.59736, 1.40708
Dipole moment mu (Debye): 3.3517
Isotropic polarizability alpha (Bohr^3): 68.95
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.2653
Electronic spatial extent r2 (Bohr^2): 916.6306
Zero-point vibrational energy (Hartree): 0.143665
Internal energy at 0 K (Hartree): -363.842992
Internal energy at 298.15 K (Hartree): -363.83569
Enthalpy at 298.15 K (Hartree): -363.834746
Free energy at 298.15 K (Hartree): -363.875088
Heat capacity at 298.15 K (cal/mol K): 27.822
Atomization energy at 0 K (kcal/mol): -1638.716535667
Atomization energy at 298.15 K (kcal/mol): -1649.243626651
Atomization enthalpy at 298.15 K (kcal/mol): -1658.727170168
Atomization free energy at 298.15 K (kcal/mol): -1525.106658726