Molecule SMILES: CC12OC1CC2CO
Rotational constants A, B, C (GHz): 3.56765, 1.53657, 1.2961
Dipole moment mu (Debye): 1.0502
Isotropic polarizability alpha (Bohr^3): 67.78
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.3231
Electronic spatial extent r2 (Bohr^2): 996.6007
Zero-point vibrational energy (Hartree): 0.15234
Internal energy at 0 K (Hartree): -384.901701
Internal energy at 298.15 K (Hartree): -384.893386
Enthalpy at 298.15 K (Hartree): -384.892442
Free energy at 298.15 K (Hartree): -384.934359
Heat capacity at 298.15 K (cal/mol K): 30.764
Atomization energy at 0 K (kcal/mol): -1687.4852801291
Atomization energy at 298.15 K (kcal/mol): -1698.26525724
Atomization enthalpy at 298.15 K (kcal/mol): -1708.341796762
Atomization free energy at 298.15 K (kcal/mol): -1567.594665607