Molecule SMILES: CC1(C)C2(O)COC12C
Rotational constants A, B, C (GHz): 1.84051, 1.62626, 1.57791
Dipole moment mu (Debye): 1.2975
Isotropic polarizability alpha (Bohr^3): 79.15
HOMO energy (Hartree): -0.2168
LUMO energy (Hartree): 0.0614
HOMO-LUMO gap (Hartree): 0.2782
Electronic spatial extent r2 (Bohr^2): 1087.3813
Zero-point vibrational energy (Hartree): 0.179383
Internal energy at 0 K (Hartree): -424.190379
Internal energy at 298.15 K (Hartree): -424.180457
Enthalpy at 298.15 K (Hartree): -424.179513
Free energy at 298.15 K (Hartree): -424.224072
Heat capacity at 298.15 K (cal/mol K): 37.765
Atomization energy at 0 K (kcal/mol): -1964.4426523691
Atomization energy at 298.15 K (kcal/mol): -1976.880508258
Atomization enthalpy at 298.15 K (kcal/mol): -1988.735408286
Atomization free energy at 298.15 K (kcal/mol): -1822.703429485