Molecule SMILES: CC1C(=O)C(O)C1(C)O
Rotational constants A, B, C (GHz): 1.84509, 1.7716, 1.16806
Dipole moment mu (Debye): 1.7803
Isotropic polarizability alpha (Bohr^3): 71.43
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0269
HOMO-LUMO gap (Hartree): 0.2169
Electronic spatial extent r2 (Bohr^2): 1125.7654
Zero-point vibrational energy (Hartree): 0.155405
Internal energy at 0 K (Hartree): -460.170359
Internal energy at 298.15 K (Hartree): -460.160253
Enthalpy at 298.15 K (Hartree): -460.159309
Free energy at 298.15 K (Hartree): -460.204762
Heat capacity at 298.15 K (cal/mol K): 37.175
Atomization energy at 0 K (kcal/mol): -1815.5466893401
Atomization energy at 298.15 K (kcal/mol): -1826.0913505761
Atomization enthalpy at 298.15 K (kcal/mol): -1836.7602585941
Atomization free energy at 298.15 K (kcal/mol): -1687.367935946