Molecule SMILES: OC1CC2(O)CC3C1C23
Rotational constants A, B, C (GHz): 2.80164, 1.6475, 1.40698
Dipole moment mu (Debye): 1.6494
Isotropic polarizability alpha (Bohr^3): 73.73
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.069
HOMO-LUMO gap (Hartree): 0.3125
Electronic spatial extent r2 (Bohr^2): 984.2721
Zero-point vibrational energy (Hartree): 0.160239
Internal energy at 0 K (Hartree): -422.999777
Internal energy at 298.15 K (Hartree): -422.992093
Enthalpy at 298.15 K (Hartree): -422.991149
Free energy at 298.15 K (Hartree): -423.031341
Heat capacity at 298.15 K (cal/mol K): 31.612
Atomization energy at 0 K (kcal/mol): -1845.1808018651
Atomization energy at 298.15 K (kcal/mol): -1857.2459174081
Atomization enthalpy at 298.15 K (kcal/mol): -1867.914825426
Atomization free energy at 298.15 K (kcal/mol): -1715.4765740921