Molecule SMILES: OC1C(O)C1C1CC1
Rotational constants A, B, C (GHz): 3.49329, 1.4461, 1.24654
Dipole moment mu (Debye): 1.9731
Isotropic polarizability alpha (Bohr^3): 68.48
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): 0.0536
HOMO-LUMO gap (Hartree): 0.2805
Electronic spatial extent r2 (Bohr^2): 1032.0252
Zero-point vibrational energy (Hartree): 0.153072
Internal energy at 0 K (Hartree): -384.892862
Internal energy at 298.15 K (Hartree): -384.884609
Enthalpy at 298.15 K (Hartree): -384.883664
Free energy at 298.15 K (Hartree): -384.926076
Heat capacity at 298.15 K (cal/mol K): 31.032
Atomization energy at 0 K (kcal/mol): -1681.938728078
Atomization energy at 298.15 K (kcal/mol): -1692.7576107471
Atomization enthalpy at 298.15 K (kcal/mol): -1702.83352276
Atomization free energy at 298.15 K (kcal/mol): -1562.39700856