Molecule SMILES: CCC1N=COCC1=O
Rotational constants A, B, C (GHz): 2.45593, 1.42842, 0.97116
Dipole moment mu (Debye): 1.3057
Isotropic polarizability alpha (Bohr^3): 73.59
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0355
HOMO-LUMO gap (Hartree): 0.2027
Electronic spatial extent r2 (Bohr^2): 1217.3485
Zero-point vibrational energy (Hartree): 0.147423
Internal energy at 0 K (Hartree): -439.113101
Internal energy at 298.15 K (Hartree): -439.104243
Enthalpy at 298.15 K (Hartree): -439.103299
Free energy at 298.15 K (Hartree): -439.148182
Heat capacity at 298.15 K (cal/mol K): 31.544
Atomization energy at 0 K (kcal/mol): -1767.688460437
Atomization energy at 298.15 K (kcal/mol): -1778.127700161
Atomization enthalpy at 298.15 K (kcal/mol): -1788.203612174
Atomization free energy at 298.15 K (kcal/mol): -1646.568555784