Molecule SMILES: NC(=O)C1CC(=O)C=C1
Rotational constants A, B, C (GHz): 3.92748, 1.0523, 0.93258
Dipole moment mu (Debye): 6.0449
Isotropic polarizability alpha (Bohr^3): 72.22
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): -0.0498
HOMO-LUMO gap (Hartree): 0.1897
Electronic spatial extent r2 (Bohr^2): 1231.621
Zero-point vibrational energy (Hartree): 0.124552
Internal energy at 0 K (Hartree): -437.955313
Internal energy at 298.15 K (Hartree): -437.946879
Enthalpy at 298.15 K (Hartree): -437.945934
Free energy at 298.15 K (Hartree): -437.9894
Heat capacity at 298.15 K (cal/mol K): 30.784
Atomization energy at 0 K (kcal/mol): -1669.017690259
Atomization energy at 298.15 K (kcal/mol): -1677.945888311
Atomization enthalpy at 298.15 K (kcal/mol): -1686.835180805
Atomization free energy at 298.15 K (kcal/mol): -1560.645003432