Molecule SMILES: CC1C(C)(O)C1(C)CO
Rotational constants A, B, C (GHz): 1.89293, 1.3814, 1.2045
Dipole moment mu (Debye): 1.459
Isotropic polarizability alpha (Bohr^3): 82.4
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0657
HOMO-LUMO gap (Hartree): 0.3033
Electronic spatial extent r2 (Bohr^2): 1243.4578
Zero-point vibrational energy (Hartree): 0.202333
Internal energy at 0 K (Hartree): -425.413938
Internal energy at 298.15 K (Hartree): -425.402789
Enthalpy at 298.15 K (Hartree): -425.401845
Free energy at 298.15 K (Hartree): -425.449031
Heat capacity at 298.15 K (cal/mol K): 41.712
Atomization energy at 0 K (kcal/mol): -2104.385316986
Atomization energy at 298.15 K (kcal/mol): -2117.83032482
Atomization enthalpy at 298.15 K (kcal/mol): -2130.871216858
Atomization free energy at 298.15 K (kcal/mol): -1950.15364493