Molecule SMILES: CC12OC1CC1CC2O1
Rotational constants A, B, C (GHz): 2.79168, 1.80625, 1.49179
Dipole moment mu (Debye): 3.1449
Isotropic polarizability alpha (Bohr^3): 73.48
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0779
HOMO-LUMO gap (Hartree): 0.3204
Electronic spatial extent r2 (Bohr^2): 959.0005
Zero-point vibrational energy (Hartree): 0.160402
Internal energy at 0 K (Hartree): -423.002061
Internal energy at 298.15 K (Hartree): -422.994771
Enthalpy at 298.15 K (Hartree): -422.993827
Free energy at 298.15 K (Hartree): -423.033286
Heat capacity at 298.15 K (cal/mol K): 29.835
Atomization energy at 0 K (kcal/mol): -1846.6140324211
Atomization energy at 298.15 K (kcal/mol): -1858.92638651
Atomization enthalpy at 298.15 K (kcal/mol): -1869.595294528
Atomization free energy at 298.15 K (kcal/mol): -1716.6970790971