Molecule SMILES: OC1CC=CNC(=O)C1
Rotational constants A, B, C (GHz): 2.21052, 1.57766, 0.96555
Dipole moment mu (Debye): 3.9752
Isotropic polarizability alpha (Bohr^3): 75.87
HOMO energy (Hartree): -0.2214
LUMO energy (Hartree): -0.005
HOMO-LUMO gap (Hartree): 0.2164
Electronic spatial extent r2 (Bohr^2): 1185.2807
Zero-point vibrational energy (Hartree): 0.14953
Internal energy at 0 K (Hartree): -439.127478
Internal energy at 298.15 K (Hartree): -439.11918
Enthalpy at 298.15 K (Hartree): -439.118236
Free energy at 298.15 K (Hartree): -439.160484
Heat capacity at 298.15 K (cal/mol K): 31.733
Atomization energy at 0 K (kcal/mol): -1776.71015733
Atomization energy at 298.15 K (kcal/mol): -1787.500802094
Atomization enthalpy at 298.15 K (kcal/mol): -1797.576714107
Atomization free energy at 298.15 K (kcal/mol): -1654.2881715021