Molecule SMILES: OC1C=CCNC1=O
Rotational constants A, B, C (GHz): 3.20206, 2.21089, 1.36069
Dipole moment mu (Debye): 4.1527
Isotropic polarizability alpha (Bohr^3): 62.82
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0053
HOMO-LUMO gap (Hartree): 0.2516
Electronic spatial extent r2 (Bohr^2): 862.7181
Zero-point vibrational energy (Hartree): 0.120624
Internal energy at 0 K (Hartree): -399.839322
Internal energy at 298.15 K (Hartree): -399.832279
Enthalpy at 298.15 K (Hartree): -399.831335
Free energy at 298.15 K (Hartree): -399.870775
Heat capacity at 298.15 K (cal/mol K): 26.666
Atomization energy at 0 K (kcal/mol): -1500.080344788
Atomization energy at 298.15 K (kcal/mol): -1508.9922276061
Atomization enthalpy at 298.15 K (kcal/mol): -1517.289779113
Atomization free energy at 298.15 K (kcal/mol): -1399.1819176601