Molecule SMILES: OC1COC(=O)CC=C1
Rotational constants A, B, C (GHz): 3.15117, 1.27798, 0.9993
Dipole moment mu (Debye): 4.0715
Isotropic polarizability alpha (Bohr^3): 70.23
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): -0.0073
HOMO-LUMO gap (Hartree): 0.2491
Electronic spatial extent r2 (Bohr^2): 1160.3034
Zero-point vibrational energy (Hartree): 0.13633
Internal energy at 0 K (Hartree): -458.990886
Internal energy at 298.15 K (Hartree): -458.982586
Enthalpy at 298.15 K (Hartree): -458.981641
Free energy at 298.15 K (Hartree): -459.024057
Heat capacity at 298.15 K (cal/mol K): 30.931
Atomization energy at 0 K (kcal/mol): -1703.2683864971
Atomization energy at 298.15 K (kcal/mol): -1713.1692234991
Atomization enthalpy at 298.15 K (kcal/mol): -1722.6515119981
Atomization free energy at 298.15 K (kcal/mol): -1587.687503787