Molecule SMILES: OC1CC=CCNC1=O
Rotational constants A, B, C (GHz): 2.47993, 1.58463, 1.0758
Dipole moment mu (Debye): 4.1674
Isotropic polarizability alpha (Bohr^3): 73.37
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.0058
HOMO-LUMO gap (Hartree): 0.2599
Electronic spatial extent r2 (Bohr^2): 1116.3467
Zero-point vibrational energy (Hartree): 0.149565
Internal energy at 0 K (Hartree): -439.125289
Internal energy at 298.15 K (Hartree): -439.117139
Enthalpy at 298.15 K (Hartree): -439.116195
Free energy at 298.15 K (Hartree): -439.158059
Heat capacity at 298.15 K (cal/mol K): 31.402
Atomization energy at 0 K (kcal/mol): -1775.3365401291
Atomization energy at 298.15 K (kcal/mol): -1786.2200562251
Atomization enthalpy at 298.15 K (kcal/mol): -1796.295968238
Atomization free energy at 298.15 K (kcal/mol): -1652.7664621771