Molecule SMILES: CC12OC1C1C(O)CC21
Rotational constants A, B, C (GHz): 3.32752, 1.44426, 1.29642
Dipole moment mu (Debye): 3.0146
Isotropic polarizability alpha (Bohr^3): 74.25
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0682
HOMO-LUMO gap (Hartree): 0.3103
Electronic spatial extent r2 (Bohr^2): 1046.5302
Zero-point vibrational energy (Hartree): 0.159027
Internal energy at 0 K (Hartree): -422.971584
Internal energy at 298.15 K (Hartree): -422.963757
Enthalpy at 298.15 K (Hartree): -422.962812
Free energy at 298.15 K (Hartree): -423.00346
Heat capacity at 298.15 K (cal/mol K): 31.595
Atomization energy at 0 K (kcal/mol): -1827.4894406281
Atomization energy at 298.15 K (kcal/mol): -1839.464822384
Atomization enthalpy at 298.15 K (kcal/mol): -1850.133102893
Atomization free energy at 298.15 K (kcal/mol): -1697.9809956631