Molecule SMILES: CC1CC(CO)C1(C)O
Rotational constants A, B, C (GHz): 2.34958, 1.12286, 0.95038
Dipole moment mu (Debye): 1.7937
Isotropic polarizability alpha (Bohr^3): 81.63
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0686
HOMO-LUMO gap (Hartree): 0.3138
Electronic spatial extent r2 (Bohr^2): 1375.86
Zero-point vibrational energy (Hartree): 0.203407
Internal energy at 0 K (Hartree): -425.417631
Internal energy at 298.15 K (Hartree): -425.407049
Enthalpy at 298.15 K (Hartree): -425.406104
Free energy at 298.15 K (Hartree): -425.452654
Heat capacity at 298.15 K (cal/mol K): 39.932
Atomization energy at 0 K (kcal/mol): -2106.702707723
Atomization energy at 298.15 K (kcal/mol): -2120.50351316
Atomization enthalpy at 298.15 K (kcal/mol): -2133.5437776891
Atomization free energy at 298.15 K (kcal/mol): -1952.4271100371