Molecule SMILES: c1c(noc1CO)CO
Rotational constants A, B, C (GHz): 3.47222, 0.94347, 0.7744
Dipole moment mu (Debye): 1.5579
Isotropic polarizability alpha (Bohr^3): 68.04
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): -0.0155
HOMO-LUMO gap (Hartree): 0.2437
Electronic spatial extent r2 (Bohr^2): 1421.1479
Zero-point vibrational energy (Hartree): 0.123805
Internal energy at 0 K (Hartree): -475.004104
Internal energy at 298.15 K (Hartree): -474.995253
Enthalpy at 298.15 K (Hartree): -474.994309
Free energy at 298.15 K (Hartree): -475.038958
Heat capacity at 298.15 K (cal/mol K): 31.16
Atomization energy at 0 K (kcal/mol): -1562.9586291151
Atomization energy at 298.15 K (kcal/mol): -1571.6245284051
Atomization enthalpy at 298.15 K (kcal/mol): -1580.514448408
Atomization free energy at 298.15 K (kcal/mol): -1454.8112180191