Molecule SMILES: OC1CCC=CNC1=O
Rotational constants A, B, C (GHz): 2.48057, 1.59719, 1.029
Dipole moment mu (Debye): 3.7021
Isotropic polarizability alpha (Bohr^3): 75.55
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): -0.012
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 1134.9581
Zero-point vibrational energy (Hartree): 0.150073
Internal energy at 0 K (Hartree): -439.133205
Internal energy at 298.15 K (Hartree): -439.125237
Enthalpy at 298.15 K (Hartree): -439.124293
Free energy at 298.15 K (Hartree): -439.165712
Heat capacity at 298.15 K (cal/mol K): 31.085
Atomization energy at 0 K (kcal/mol): -1780.303901373
Atomization energy at 298.15 K (kcal/mol): -1791.3016241071
Atomization enthalpy at 298.15 K (kcal/mol): -1801.37753612
Atomization free energy at 298.15 K (kcal/mol): -1657.5687885541