Molecule SMILES: CNc1c(nc[nH]1)O
Rotational constants A, B, C (GHz): 3.3477, 1.91704, 1.30908
Dipole moment mu (Debye): 1.9312
Isotropic polarizability alpha (Bohr^3): 63.59
HOMO energy (Hartree): -0.1939
LUMO energy (Hartree): 0.035
HOMO-LUMO gap (Hartree): 0.229
Electronic spatial extent r2 (Bohr^2): 914.1808
Zero-point vibrational energy (Hartree): 0.120732
Internal energy at 0 K (Hartree): -396.005218
Internal energy at 298.15 K (Hartree): -395.997497
Enthalpy at 298.15 K (Hartree): -395.996552
Free energy at 298.15 K (Hartree): -396.037757
Heat capacity at 298.15 K (cal/mol K): 28.094
Atomization energy at 0 K (kcal/mol): -1443.306468013
Atomization energy at 298.15 K (kcal/mol): -1451.79227222
Atomization enthalpy at 298.15 K (kcal/mol): -1460.089196218
Atomization free energy at 298.15 K (kcal/mol): -1342.729325493