Molecule SMILES: CNc1c(cn[nH]1)O
Rotational constants A, B, C (GHz): 3.19242, 1.9166, 1.27818
Dipole moment mu (Debye): 1.8799
Isotropic polarizability alpha (Bohr^3): 63.97
HOMO energy (Hartree): -0.195
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 930.0763
Zero-point vibrational energy (Hartree): 0.120145
Internal energy at 0 K (Hartree): -395.978317
Internal energy at 298.15 K (Hartree): -395.970135
Enthalpy at 298.15 K (Hartree): -395.969191
Free energy at 298.15 K (Hartree): -396.011973
Heat capacity at 298.15 K (cal/mol K): 28.621
Atomization energy at 0 K (kcal/mol): -1426.425848404
Atomization energy at 298.15 K (kcal/mol): -1434.6223709621
Atomization enthalpy at 298.15 K (kcal/mol): -1442.919922469
Atomization free energy at 298.15 K (kcal/mol): -1326.549633437