Molecule SMILES: C1CC(=O)C=CNC1
Rotational constants A, B, C (GHz): 3.45929, 1.89904, 1.36865
Dipole moment mu (Debye): 2.7283
Isotropic polarizability alpha (Bohr^3): 70.72
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.0524
HOMO-LUMO gap (Hartree): 0.1854
Electronic spatial extent r2 (Bohr^2): 903.9475
Zero-point vibrational energy (Hartree): 0.144276
Internal energy at 0 K (Hartree): -363.875334
Internal energy at 298.15 K (Hartree): -363.868066
Enthalpy at 298.15 K (Hartree): -363.867122
Free energy at 298.15 K (Hartree): -363.906985
Heat capacity at 298.15 K (cal/mol K): 27.659
Atomization energy at 0 K (kcal/mol): -1659.0114317451
Atomization energy at 298.15 K (kcal/mol): -1669.559858035
Atomization enthalpy at 298.15 K (kcal/mol): -1679.043401552
Atomization free energy at 298.15 K (kcal/mol): -1545.122313299