Molecule SMILES: CC1C(O)COC1(C)C
Rotational constants A, B, C (GHz): 2.15705, 1.5452, 1.21878
Dipole moment mu (Debye): 0.9834
Isotropic polarizability alpha (Bohr^3): 80.53
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0534
HOMO-LUMO gap (Hartree): 0.3016
Electronic spatial extent r2 (Bohr^2): 1169.0657
Zero-point vibrational energy (Hartree): 0.203974
Internal energy at 0 K (Hartree): -425.441022
Internal energy at 298.15 K (Hartree): -425.430801
Enthalpy at 298.15 K (Hartree): -425.429857
Free energy at 298.15 K (Hartree): -425.475466
Heat capacity at 298.15 K (cal/mol K): 38.875
Atomization energy at 0 K (kcal/mol): -2121.380770742
Atomization energy at 298.15 K (kcal/mol): -2135.408106928
Atomization enthalpy at 298.15 K (kcal/mol): -2148.4489989661
Atomization free energy at 298.15 K (kcal/mol): -1966.741845345