Molecule SMILES: c1c(nc([nH]1)N)O
Rotational constants A, B, C (GHz): 6.92112, 2.18825, 1.66798
Dipole moment mu (Debye): 3.1172
Isotropic polarizability alpha (Bohr^3): 52.28
HOMO energy (Hartree): -0.1786
LUMO energy (Hartree): 0.0495
HOMO-LUMO gap (Hartree): 0.2281
Electronic spatial extent r2 (Bohr^2): 688.7054
Zero-point vibrational energy (Hartree): 0.092282
Internal energy at 0 K (Hartree): -356.732185
Internal energy at 298.15 K (Hartree): -356.72579
Enthalpy at 298.15 K (Hartree): -356.724846
Free energy at 298.15 K (Hartree): -356.761938
Heat capacity at 298.15 K (cal/mol K): 24.096
Atomization energy at 0 K (kcal/mol): -1176.166474078
Atomization energy at 298.15 K (kcal/mol): -1182.818069478
Atomization enthalpy at 298.15 K (kcal/mol): -1189.337260479
Atomization free energy at 298.15 K (kcal/mol): -1096.339171661