Molecule SMILES: c1c(nc([nH]1)O)N
Rotational constants A, B, C (GHz): 6.948, 2.19023, 1.66874
Dipole moment mu (Debye): 1.7543
Isotropic polarizability alpha (Bohr^3): 51.9
HOMO energy (Hartree): -0.1739
LUMO energy (Hartree): 0.0622
HOMO-LUMO gap (Hartree): 0.2361
Electronic spatial extent r2 (Bohr^2): 688.6177
Zero-point vibrational energy (Hartree): 0.092224
Internal energy at 0 K (Hartree): -356.732791
Internal energy at 298.15 K (Hartree): -356.726366
Enthalpy at 298.15 K (Hartree): -356.725421
Free energy at 298.15 K (Hartree): -356.762581
Heat capacity at 298.15 K (cal/mol K): 24.196
Atomization energy at 0 K (kcal/mol): -1176.546744532
Atomization energy at 298.15 K (kcal/mol): -1183.179514662
Atomization enthalpy at 298.15 K (kcal/mol): -1189.698078154
Atomization free energy at 298.15 K (kcal/mol): -1096.742659948