Molecule SMILES: O=CCC1C=CNC1=O
Rotational constants A, B, C (GHz): 3.24757, 1.06396, 0.84189
Dipole moment mu (Debye): 3.4668
Isotropic polarizability alpha (Bohr^3): 71.77
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): -0.03
HOMO-LUMO gap (Hartree): 0.1982
Electronic spatial extent r2 (Bohr^2): 1298.0988
Zero-point vibrational energy (Hartree): 0.123668
Internal energy at 0 K (Hartree): -437.936998
Internal energy at 298.15 K (Hartree): -437.928581
Enthalpy at 298.15 K (Hartree): -437.927637
Free energy at 298.15 K (Hartree): -437.971249
Heat capacity at 298.15 K (cal/mol K): 30.167
Atomization energy at 0 K (kcal/mol): -1657.5248629241
Atomization energy at 298.15 K (kcal/mol): -1666.463728629
Atomization enthalpy at 298.15 K (kcal/mol): -1675.353648632
Atomization free energy at 298.15 K (kcal/mol): -1549.255087573