Molecule SMILES: CC1C(O)C1(O)CC=O
Rotational constants A, B, C (GHz): 2.99808, 0.97309, 0.91186
Dipole moment mu (Debye): 3.9028
Isotropic polarizability alpha (Bohr^3): 72.46
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): -0.0173
HOMO-LUMO gap (Hartree): 0.2135
Electronic spatial extent r2 (Bohr^2): 1359.3906
Zero-point vibrational energy (Hartree): 0.155213
Internal energy at 0 K (Hartree): -460.15023
Internal energy at 298.15 K (Hartree): -460.13992
Enthalpy at 298.15 K (Hartree): -460.138976
Free energy at 298.15 K (Hartree): -460.186133
Heat capacity at 298.15 K (cal/mol K): 36.686
Atomization energy at 0 K (kcal/mol): -1802.9155606791
Atomization energy at 298.15 K (kcal/mol): -1813.332210079
Atomization enthalpy at 298.15 K (kcal/mol): -1824.001118097
Atomization free energy at 298.15 K (kcal/mol): -1675.678070785