Molecule SMILES: CC1(CC(=O)CO)CO1
Rotational constants A, B, C (GHz): 2.94717, 1.02836, 0.89617
Dipole moment mu (Debye): 3.9184
Isotropic polarizability alpha (Bohr^3): 72.27
HOMO energy (Hartree): -0.264
LUMO energy (Hartree): -0.0293
HOMO-LUMO gap (Hartree): 0.2346
Electronic spatial extent r2 (Bohr^2): 1351.15
Zero-point vibrational energy (Hartree): 0.155949
Internal energy at 0 K (Hartree): -460.160025
Internal energy at 298.15 K (Hartree): -460.150213
Enthalpy at 298.15 K (Hartree): -460.149269
Free energy at 298.15 K (Hartree): -460.195559
Heat capacity at 298.15 K (cal/mol K): 35.301
Atomization energy at 0 K (kcal/mol): -1809.0620113341
Atomization energy at 298.15 K (kcal/mol): -1819.791160216
Atomization enthalpy at 298.15 K (kcal/mol): -1830.4600682341
Atomization free energy at 298.15 K (kcal/mol): -1681.592970619