Molecule SMILES: c1c(nc([nH]1)O)CO
Rotational constants A, B, C (GHz): 6.67377, 1.25086, 1.06037
Dipole moment mu (Debye): 0.5994
Isotropic polarizability alpha (Bohr^3): 59.41
HOMO energy (Hartree): -0.1973
LUMO energy (Hartree): 0.0575
HOMO-LUMO gap (Hartree): 0.2548
Electronic spatial extent r2 (Bohr^2): 1035.5434
Zero-point vibrational energy (Hartree): 0.108088
Internal energy at 0 K (Hartree): -415.89285
Internal energy at 298.15 K (Hartree): -415.885154
Enthalpy at 298.15 K (Hartree): -415.88421
Free energy at 298.15 K (Hartree): -415.925383
Heat capacity at 298.15 K (cal/mol K): 27.738
Atomization energy at 0 K (kcal/mol): -1385.0654751961
Atomization energy at 298.15 K (kcal/mol): -1392.6784143841
Atomization enthalpy at 298.15 K (kcal/mol): -1400.382969886
Atomization free energy at 298.15 K (kcal/mol): -1291.2221317551