Molecule SMILES: OCCC1CC(=O)C=C1
Rotational constants A, B, C (GHz): 4.93141, 0.73604, 0.67965
Dipole moment mu (Debye): 4.4017
Isotropic polarizability alpha (Bohr^3): 79.08
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.045
HOMO-LUMO gap (Hartree): 0.1913
Electronic spatial extent r2 (Bohr^2): 1623.1328
Zero-point vibrational energy (Hartree): 0.159011
Internal energy at 0 K (Hartree): -423.056473
Internal energy at 298.15 K (Hartree): -423.047366
Enthalpy at 298.15 K (Hartree): -423.046422
Free energy at 298.15 K (Hartree): -423.091506
Heat capacity at 298.15 K (cal/mol K): 32.944
Atomization energy at 0 K (kcal/mol): -1880.7580521291
Atomization energy at 298.15 K (kcal/mol): -1891.930222365
Atomization enthalpy at 298.15 K (kcal/mol): -1902.599130383
Atomization free energy at 298.15 K (kcal/mol): -1753.2306530771