Molecule SMILES: CC1(CC(O)C1O)C=O
Rotational constants A, B, C (GHz): 2.54854, 1.26335, 1.16844
Dipole moment mu (Debye): 3.1709
Isotropic polarizability alpha (Bohr^3): 72.26
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.2201
Electronic spatial extent r2 (Bohr^2): 1148.784
Zero-point vibrational energy (Hartree): 0.156332
Internal energy at 0 K (Hartree): -460.159626
Internal energy at 298.15 K (Hartree): -460.149826
Enthalpy at 298.15 K (Hartree): -460.148882
Free energy at 298.15 K (Hartree): -460.194226
Heat capacity at 298.15 K (cal/mol K): 35.839
Atomization energy at 0 K (kcal/mol): -1808.8116352431
Atomization energy at 298.15 K (kcal/mol): -1819.548314233
Atomization enthalpy at 298.15 K (kcal/mol): -1830.2172222511
Atomization free energy at 298.15 K (kcal/mol): -1680.756501122