Molecule SMILES: OCC1(O)CC(=O)C=C1
Rotational constants A, B, C (GHz): 3.51263, 1.06938, 1.02856
Dipole moment mu (Debye): 4.5997
Isotropic polarizability alpha (Bohr^3): 71.08
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.0466
HOMO-LUMO gap (Hartree): 0.1926
Electronic spatial extent r2 (Bohr^2): 1198.6403
Zero-point vibrational energy (Hartree): 0.134978
Internal energy at 0 K (Hartree): -458.98926
Internal energy at 298.15 K (Hartree): -458.980627
Enthalpy at 298.15 K (Hartree): -458.979683
Free energy at 298.15 K (Hartree): -459.022716
Heat capacity at 298.15 K (cal/mol K): 32.554
Atomization energy at 0 K (kcal/mol): -1702.2480568631
Atomization energy at 298.15 K (kcal/mol): -1711.939933368
Atomization enthalpy at 298.15 K (kcal/mol): -1721.422849376
Atomization free energy at 298.15 K (kcal/mol): -1586.846014218