Molecule SMILES: NC(=O)C1CC(C1)C=O
Rotational constants A, B, C (GHz): 3.95054, 0.90583, 0.83137
Dipole moment mu (Debye): 1.577
Isotropic polarizability alpha (Bohr^3): 73.41
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 1382.7943
Zero-point vibrational energy (Hartree): 0.146612
Internal energy at 0 K (Hartree): -439.120627
Internal energy at 298.15 K (Hartree): -439.111195
Enthalpy at 298.15 K (Hartree): -439.110251
Free energy at 298.15 K (Hartree): -439.156703
Heat capacity at 298.15 K (cal/mol K): 33.136
Atomization energy at 0 K (kcal/mol): -1772.4110931711
Atomization energy at 298.15 K (kcal/mol): -1782.490142729
Atomization enthalpy at 298.15 K (kcal/mol): -1792.566054742
Atomization free energy at 298.15 K (kcal/mol): -1651.915559973