Molecule SMILES: CC1(C)C(O)C2CC12O
Rotational constants A, B, C (GHz): 2.09131, 1.71027, 1.2981
Dipole moment mu (Debye): 1.4292
Isotropic polarizability alpha (Bohr^3): 77.87
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.062
HOMO-LUMO gap (Hartree): 0.3054
Electronic spatial extent r2 (Bohr^2): 1092.4691
Zero-point vibrational energy (Hartree): 0.18001
Internal energy at 0 K (Hartree): -424.196843
Internal energy at 298.15 K (Hartree): -424.187102
Enthalpy at 298.15 K (Hartree): -424.186158
Free energy at 298.15 K (Hartree): -424.230323
Heat capacity at 298.15 K (cal/mol K): 37.822
Atomization energy at 0 K (kcal/mol): -1968.4988705451
Atomization energy at 298.15 K (kcal/mol): -1981.050305563
Atomization enthalpy at 298.15 K (kcal/mol): -1992.905205591
Atomization free energy at 298.15 K (kcal/mol): -1826.625988244