Molecule SMILES: CC(=O)C1(O)CC1(C)O
Rotational constants A, B, C (GHz): 2.43128, 1.40621, 1.11151
Dipole moment mu (Debye): 2.7033
Isotropic polarizability alpha (Bohr^3): 73.81
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): -0.0135
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 1164.2788
Zero-point vibrational energy (Hartree): 0.155087
Internal energy at 0 K (Hartree): -460.171962
Internal energy at 298.15 K (Hartree): -460.162062
Enthalpy at 298.15 K (Hartree): -460.161118
Free energy at 298.15 K (Hartree): -460.20613
Heat capacity at 298.15 K (cal/mol K): 37.478
Atomization energy at 0 K (kcal/mol): -1816.5525862671
Atomization energy at 298.15 K (kcal/mol): -1827.226514357
Atomization enthalpy at 298.15 K (kcal/mol): -1837.895422375
Atomization free energy at 298.15 K (kcal/mol): -1688.226368258