Molecule SMILES: c1c(c([nH]c1N)CO)O
Rotational constants A, B, C (GHz): 2.35341, 1.29402, 0.8766
Dipole moment mu (Debye): 3.3743
Isotropic polarizability alpha (Bohr^3): 74.15
HOMO energy (Hartree): -0.1719
LUMO energy (Hartree): 0.0437
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 1289.1348
Zero-point vibrational energy (Hartree): 0.135873
Internal energy at 0 K (Hartree): -455.163219
Internal energy at 298.15 K (Hartree): -455.153469
Enthalpy at 298.15 K (Hartree): -455.152525
Free energy at 298.15 K (Hartree): -455.198145
Heat capacity at 298.15 K (cal/mol K): 35.11
Atomization energy at 0 K (kcal/mol): -1650.5337851551
Atomization energy at 298.15 K (kcal/mol): -1659.524106598
Atomization enthalpy at 298.15 K (kcal/mol): -1669.0070226061
Atomization free energy at 298.15 K (kcal/mol): -1535.693990574