Molecule SMILES: CC1CC2(O)C3OC1C23
Rotational constants A, B, C (GHz): 3.06998, 1.57432, 1.26724
Dipole moment mu (Debye): 0.7503
Isotropic polarizability alpha (Bohr^3): 73.51
HOMO energy (Hartree): -0.218
LUMO energy (Hartree): 0.0679
HOMO-LUMO gap (Hartree): 0.2859
Electronic spatial extent r2 (Bohr^2): 1036.1924
Zero-point vibrational energy (Hartree): 0.159594
Internal energy at 0 K (Hartree): -422.988968
Internal energy at 298.15 K (Hartree): -422.981249
Enthalpy at 298.15 K (Hartree): -422.980305
Free energy at 298.15 K (Hartree): -423.020641
Heat capacity at 298.15 K (cal/mol K): 31.39
Atomization energy at 0 K (kcal/mol): -1838.3980570841
Atomization energy at 298.15 K (kcal/mol): -1850.441209812
Atomization enthalpy at 298.15 K (kcal/mol): -1861.11011783
Atomization free energy at 298.15 K (kcal/mol): -1708.762227792