Molecule SMILES: CC1(O)CC1(O)C1CO1
Rotational constants A, B, C (GHz): 2.90757, 1.22327, 1.09601
Dipole moment mu (Debye): 2.0313
Isotropic polarizability alpha (Bohr^3): 72.65
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.073
HOMO-LUMO gap (Hartree): 0.3127
Electronic spatial extent r2 (Bohr^2): 1188.6524
Zero-point vibrational energy (Hartree): 0.156205
Internal energy at 0 K (Hartree): -460.120775
Internal energy at 298.15 K (Hartree): -460.111371
Enthalpy at 298.15 K (Hartree): -460.110427
Free energy at 298.15 K (Hartree): -460.154432
Heat capacity at 298.15 K (cal/mol K): 35.913
Atomization energy at 0 K (kcal/mol): -1784.4322830841
Atomization energy at 298.15 K (kcal/mol): -1795.4174556381
Atomization enthalpy at 298.15 K (kcal/mol): -1806.0863636561
Atomization free energy at 298.15 K (kcal/mol): -1655.785407976