Molecule SMILES: c1c(n2c([nH]1)ncn2)O
Rotational constants A, B, C (GHz): 3.38994, 1.83674, 1.19128
Dipole moment mu (Debye): 5.3738
Isotropic polarizability alpha (Bohr^3): 65.01
HOMO energy (Hartree): -0.207
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.2288
Electronic spatial extent r2 (Bohr^2): 928.729
Zero-point vibrational energy (Hartree): 0.09216
Internal energy at 0 K (Hartree): -448.945833
Internal energy at 298.15 K (Hartree): -448.938768
Enthalpy at 298.15 K (Hartree): -448.937824
Free energy at 298.15 K (Hartree): -448.977301
Heat capacity at 298.15 K (cal/mol K): 26.24
Atomization energy at 0 K (kcal/mol): -1353.93224367
Atomization energy at 298.15 K (kcal/mol): -1361.052588293
Atomization enthalpy at 298.15 K (kcal/mol): -1368.163520281
Atomization free energy at 298.15 K (kcal/mol): -1263.304256345