Molecule SMILES: CC1CC(O1)C(O)C=O
Rotational constants A, B, C (GHz): 4.13417, 0.88344, 0.76826
Dipole moment mu (Debye): 2.5163
Isotropic polarizability alpha (Bohr^3): 72.95
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): -0.0379
HOMO-LUMO gap (Hartree): 0.2153
Electronic spatial extent r2 (Bohr^2): 1479.4565
Zero-point vibrational energy (Hartree): 0.156921
Internal energy at 0 K (Hartree): -460.156853
Internal energy at 298.15 K (Hartree): -460.147434
Enthalpy at 298.15 K (Hartree): -460.14649
Free energy at 298.15 K (Hartree): -460.191986
Heat capacity at 298.15 K (cal/mol K): 33.899
Atomization energy at 0 K (kcal/mol): -1807.0715527861
Atomization energy at 298.15 K (kcal/mol): -1818.047312705
Atomization enthalpy at 298.15 K (kcal/mol): -1828.716220723
Atomization free energy at 298.15 K (kcal/mol): -1679.350880962