Molecule SMILES: OC1CCOC(=O)C=C1
Rotational constants A, B, C (GHz): 3.05288, 1.24737, 0.97077
Dipole moment mu (Debye): 4.9486
Isotropic polarizability alpha (Bohr^3): 72.05
HOMO energy (Hartree): -0.2654
LUMO energy (Hartree): -0.0487
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 1188.1201
Zero-point vibrational energy (Hartree): 0.136655
Internal energy at 0 K (Hartree): -458.991279
Internal energy at 298.15 K (Hartree): -458.983069
Enthalpy at 298.15 K (Hartree): -458.982124
Free energy at 298.15 K (Hartree): -459.02439
Heat capacity at 298.15 K (cal/mol K): 30.705
Atomization energy at 0 K (kcal/mol): -1703.5149975341
Atomization energy at 298.15 K (kcal/mol): -1713.472310346
Atomization enthalpy at 298.15 K (kcal/mol): -1722.954598845
Atomization free energy at 298.15 K (kcal/mol): -1587.896464284