Molecule SMILES: NC(=O)N1C2CC1C2=O
Rotational constants A, B, C (GHz): 4.05864, 1.16585, 1.09176
Dipole moment mu (Debye): 3.0134
Isotropic polarizability alpha (Bohr^3): 66.86
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): -0.012
HOMO-LUMO gap (Hartree): 0.2366
Electronic spatial extent r2 (Bohr^2): 1097.4249
Zero-point vibrational energy (Hartree): 0.112496
Internal energy at 0 K (Hartree): -453.915745
Internal energy at 298.15 K (Hartree): -453.908014
Enthalpy at 298.15 K (Hartree): -453.90707
Free energy at 298.15 K (Hartree): -453.94832
Heat capacity at 298.15 K (cal/mol K): 29.245
Atomization energy at 0 K (kcal/mol): -1495.584242803
Atomization energy at 298.15 K (kcal/mol): -1504.064399429
Atomization enthalpy at 298.15 K (kcal/mol): -1512.361323427
Atomization free energy at 298.15 K (kcal/mol): -1392.640136335