Molecule SMILES: CC1C(O)C1(C)CO
Rotational constants A, B, C (GHz): 3.02957, 1.43681, 1.31533
Dipole moment mu (Debye): 1.9157
Isotropic polarizability alpha (Bohr^3): 71.5
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.071
HOMO-LUMO gap (Hartree): 0.3117
Electronic spatial extent r2 (Bohr^2): 1057.6774
Zero-point vibrational energy (Hartree): 0.174459
Internal energy at 0 K (Hartree): -386.120945
Internal energy at 298.15 K (Hartree): -386.111046
Enthalpy at 298.15 K (Hartree): -386.110102
Free energy at 298.15 K (Hartree): -386.155109
Heat capacity at 298.15 K (cal/mol K): 35.781
Atomization energy at 0 K (kcal/mol): -1824.7202434111
Atomization energy at 298.15 K (kcal/mol): -1836.283351754
Atomization enthalpy at 298.15 K (kcal/mol): -1847.545883286
Atomization free energy at 298.15 K (kcal/mol): -1692.403695671