Molecule SMILES: O=CCC(CC#N)C=O
Rotational constants A, B, C (GHz): 3.80638, 0.81613, 0.70707
Dipole moment mu (Debye): 2.8001
Isotropic polarizability alpha (Bohr^3): 70.89
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): -0.055
HOMO-LUMO gap (Hartree): 0.2059
Electronic spatial extent r2 (Bohr^2): 1503.2554
Zero-point vibrational energy (Hartree): 0.120765
Internal energy at 0 K (Hartree): -437.913215
Internal energy at 298.15 K (Hartree): -437.903533
Enthalpy at 298.15 K (Hartree): -437.902589
Free energy at 298.15 K (Hartree): -437.94905
Heat capacity at 298.15 K (cal/mol K): 32.542
Atomization energy at 0 K (kcal/mol): -1642.6008163771
Atomization energy at 298.15 K (kcal/mol): -1650.7458831971
Atomization enthalpy at 298.15 K (kcal/mol): -1659.6358032
Atomization free energy at 298.15 K (kcal/mol): -1535.325015282