Molecule SMILES: OC12CC1C1OC2C1=O
Rotational constants A, B, C (GHz): 2.85694, 1.77651, 1.42469
Dipole moment mu (Debye): 3.034
Isotropic polarizability alpha (Bohr^3): 64.44
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): -0.0118
HOMO-LUMO gap (Hartree): 0.2363
Electronic spatial extent r2 (Bohr^2): 910.7653
Zero-point vibrational energy (Hartree): 0.112463
Internal energy at 0 K (Hartree): -457.714381
Internal energy at 298.15 K (Hartree): -457.707416
Enthalpy at 298.15 K (Hartree): -457.706471
Free energy at 298.15 K (Hartree): -457.745551
Heat capacity at 298.15 K (cal/mol K): 27.897
Atomization energy at 0 K (kcal/mol): -1530.1016303661
Atomization energy at 298.15 K (kcal/mol): -1539.0630863951
Atomization enthalpy at 298.15 K (kcal/mol): -1547.3593828841
Atomization free energy at 298.15 K (kcal/mol): -1426.636063919