Molecule SMILES: CC1C(C)(O)C1(C)O
Rotational constants A, B, C (GHz): 2.1041, 2.09785, 1.6113
Dipole moment mu (Debye): 1.7253
Isotropic polarizability alpha (Bohr^3): 71.85
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0706
HOMO-LUMO gap (Hartree): 0.3041
Electronic spatial extent r2 (Bohr^2): 964.5292
Zero-point vibrational energy (Hartree): 0.173108
Internal energy at 0 K (Hartree): -386.131502
Internal energy at 298.15 K (Hartree): -386.121536
Enthalpy at 298.15 K (Hartree): -386.120592
Free energy at 298.15 K (Hartree): -386.164933
Heat capacity at 298.15 K (cal/mol K): 37.203
Atomization energy at 0 K (kcal/mol): -1831.3448559241
Atomization energy at 298.15 K (kcal/mol): -1842.865921164
Atomization enthalpy at 298.15 K (kcal/mol): -1854.128452696
Atomization free energy at 298.15 K (kcal/mol): -1698.5683440871