Molecule SMILES: CC1C(O)C1(C)O
Rotational constants A, B, C (GHz): 3.18001, 2.31112, 2.02665
Dipole moment mu (Debye): 1.0529
Isotropic polarizability alpha (Bohr^3): 60.53
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0705
HOMO-LUMO gap (Hartree): 0.3109
Electronic spatial extent r2 (Bohr^2): 758.5937
Zero-point vibrational energy (Hartree): 0.145588
Internal energy at 0 K (Hartree): -346.836423
Internal energy at 298.15 K (Hartree): -346.827969
Enthalpy at 298.15 K (Hartree): -346.827025
Free energy at 298.15 K (Hartree): -346.868312
Heat capacity at 298.15 K (cal/mol K): 31.098
Atomization energy at 0 K (kcal/mol): -1550.3707985751
Atomization energy at 298.15 K (kcal/mol): -1560.174371682
Atomization enthalpy at 298.15 K (kcal/mol): -1569.658542708
Atomization free energy at 298.15 K (kcal/mol): -1439.124748037