Molecule SMILES: CC1C2COC2C1(C)O
Rotational constants A, B, C (GHz): 2.17573, 1.65122, 1.35661
Dipole moment mu (Debye): 0.4333
Isotropic polarizability alpha (Bohr^3): 77.42
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.3049
Electronic spatial extent r2 (Bohr^2): 1081.5359
Zero-point vibrational energy (Hartree): 0.181192
Internal energy at 0 K (Hartree): -424.194451
Internal energy at 298.15 K (Hartree): -424.185337
Enthalpy at 298.15 K (Hartree): -424.184393
Free energy at 298.15 K (Hartree): -424.22787
Heat capacity at 298.15 K (cal/mol K): 35.267
Atomization energy at 0 K (kcal/mol): -1966.9978690171
Atomization energy at 298.15 K (kcal/mol): -1979.942752178
Atomization enthalpy at 298.15 K (kcal/mol): -1991.797652206
Atomization free energy at 298.15 K (kcal/mol): -1825.086708667