Molecule SMILES: C1C(CC1(C=O)C=O)O
Rotational constants A, B, C (GHz): 2.8601, 1.30724, 1.04583
Dipole moment mu (Debye): 2.2534
Isotropic polarizability alpha (Bohr^3): 69.46
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): -0.0548
HOMO-LUMO gap (Hartree): 0.2052
Electronic spatial extent r2 (Bohr^2): 1138.3846
Zero-point vibrational energy (Hartree): 0.133517
Internal energy at 0 K (Hartree): -458.964839
Internal energy at 298.15 K (Hartree): -458.956003
Enthalpy at 298.15 K (Hartree): -458.955059
Free energy at 298.15 K (Hartree): -458.999074
Heat capacity at 298.15 K (cal/mol K): 32.028
Atomization energy at 0 K (kcal/mol): -1686.9236595741
Atomization energy at 298.15 K (kcal/mol): -1696.488151752
Atomization enthalpy at 298.15 K (kcal/mol): -1705.97106776
Atomization free energy at 298.15 K (kcal/mol): -1572.01044644