Molecule SMILES: c1c(c(no1)CO)CO
Rotational constants A, B, C (GHz): 1.99106, 1.54702, 0.91422
Dipole moment mu (Debye): 2.8284
Isotropic polarizability alpha (Bohr^3): 66.69
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): -0.0087
HOMO-LUMO gap (Hartree): 0.2436
Electronic spatial extent r2 (Bohr^2): 1220.4245
Zero-point vibrational energy (Hartree): 0.123818
Internal energy at 0 K (Hartree): -475.000733
Internal energy at 298.15 K (Hartree): -474.991859
Enthalpy at 298.15 K (Hartree): -474.990914
Free energy at 298.15 K (Hartree): -475.035357
Heat capacity at 298.15 K (cal/mol K): 31.192
Atomization energy at 0 K (kcal/mol): -1560.8432962761
Atomization energy at 298.15 K (kcal/mol): -1569.494762859
Atomization enthalpy at 298.15 K (kcal/mol): -1578.384055353
Atomization free energy at 298.15 K (kcal/mol): -1452.55155811