Molecule SMILES: C1c2c(oc(=O)[nH]2)CO1
Rotational constants A, B, C (GHz): 4.89306, 1.24327, 1.00391
Dipole moment mu (Debye): 3.4202
Isotropic polarizability alpha (Bohr^3): 64.13
HOMO energy (Hartree): -0.2149
LUMO energy (Hartree): 0.0269
HOMO-LUMO gap (Hartree): 0.2418
Electronic spatial extent r2 (Bohr^2): 1087.9756
Zero-point vibrational energy (Hartree): 0.102642
Internal energy at 0 K (Hartree): -473.855179
Internal energy at 298.15 K (Hartree): -473.847857
Enthalpy at 298.15 K (Hartree): -473.846913
Free energy at 298.15 K (Hartree): -473.887874
Heat capacity at 298.15 K (cal/mol K): 26.289
Atomization energy at 0 K (kcal/mol): -1469.8494712041
Atomization energy at 298.15 K (kcal/mol): -1477.697726267
Atomization enthalpy at 298.15 K (kcal/mol): -1485.40165426
Atomization free energy at 298.15 K (kcal/mol): -1373.7182299491