Molecule SMILES: NC(=O)C1CC=CC1
Rotational constants A, B, C (GHz): 4.45518, 1.39589, 1.30331
Dipole moment mu (Debye): 3.3735
Isotropic polarizability alpha (Bohr^3): 69.54
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2625
Electronic spatial extent r2 (Bohr^2): 984.5313
Zero-point vibrational energy (Hartree): 0.14333
Internal energy at 0 K (Hartree): -363.912469
Internal energy at 298.15 K (Hartree): -363.904431
Enthalpy at 298.15 K (Hartree): -363.903486
Free energy at 298.15 K (Hartree): -363.946277
Heat capacity at 298.15 K (cal/mol K): 29.053
Atomization energy at 0 K (kcal/mol): -1682.31397846
Atomization energy at 298.15 K (kcal/mol): -1692.37922282
Atomization enthalpy at 298.15 K (kcal/mol): -1701.862138828
Atomization free energy at 298.15 K (kcal/mol): -1569.778396927