Molecule SMILES: CCC1C(O)C1(O)C=O
Rotational constants A, B, C (GHz): 2.36695, 1.14499, 1.02585
Dipole moment mu (Debye): 2.9386
Isotropic polarizability alpha (Bohr^3): 74.37
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 1281.889
Zero-point vibrational energy (Hartree): 0.156002
Internal energy at 0 K (Hartree): -460.155086
Internal energy at 298.15 K (Hartree): -460.145072
Enthalpy at 298.15 K (Hartree): -460.144128
Free energy at 298.15 K (Hartree): -460.19009
Heat capacity at 298.15 K (cal/mol K): 36.384
Atomization energy at 0 K (kcal/mol): -1805.9627443831
Atomization energy at 298.15 K (kcal/mol): -1816.5651364471
Atomization enthalpy at 298.15 K (kcal/mol): -1827.2340444651
Atomization free energy at 298.15 K (kcal/mol): -1678.161123898