Molecule SMILES: CC1(O)C2COC12C
Rotational constants A, B, C (GHz): 2.74545, 2.22772, 1.65831
Dipole moment mu (Debye): 2.1411
Isotropic polarizability alpha (Bohr^3): 68.23
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): 0.0705
HOMO-LUMO gap (Hartree): 0.2979
Electronic spatial extent r2 (Bohr^2): 865.3664
Zero-point vibrational energy (Hartree): 0.151558
Internal energy at 0 K (Hartree): -384.899684
Internal energy at 298.15 K (Hartree): -384.891351
Enthalpy at 298.15 K (Hartree): -384.890407
Free energy at 298.15 K (Hartree): -384.931572
Heat capacity at 298.15 K (cal/mol K): 31.847
Atomization energy at 0 K (kcal/mol): -1686.219594476
Atomization energy at 298.15 K (kcal/mol): -1696.988276425
Atomization enthalpy at 298.15 K (kcal/mol): -1707.064815947
Atomization free energy at 298.15 K (kcal/mol): -1565.845798024