Molecule SMILES: O=CC1OC1CC1CO1
Rotational constants A, B, C (GHz): 4.70178, 0.72456, 0.67363
Dipole moment mu (Debye): 2.4262
Isotropic polarizability alpha (Bohr^3): 70.88
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): -0.0446
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 1617.1929
Zero-point vibrational energy (Hartree): 0.133289
Internal energy at 0 K (Hartree): -458.918623
Internal energy at 298.15 K (Hartree): -458.909724
Enthalpy at 298.15 K (Hartree): -458.90878
Free energy at 298.15 K (Hartree): -458.95386
Heat capacity at 298.15 K (cal/mol K): 31.133
Atomization energy at 0 K (kcal/mol): -1657.9227036301
Atomization energy at 298.15 K (kcal/mol): -1667.447662741
Atomization enthalpy at 298.15 K (kcal/mol): -1676.930578749
Atomization free energy at 298.15 K (kcal/mol): -1543.638254514