Molecule SMILES: CN=c1ccnc([nH]1)O
Rotational constants A, B, C (GHz): 3.80582, 1.17329, 0.90189
Dipole moment mu (Debye): 1.4155
Isotropic polarizability alpha (Bohr^3): 78.8
HOMO energy (Hartree): -0.2053
LUMO energy (Hartree): -0.027
HOMO-LUMO gap (Hartree): 0.1783
Electronic spatial extent r2 (Bohr^2): 1242.6713
Zero-point vibrational energy (Hartree): 0.126498
Internal energy at 0 K (Hartree): -434.122886
Internal energy at 298.15 K (Hartree): -434.114898
Enthalpy at 298.15 K (Hartree): -434.113953
Free energy at 298.15 K (Hartree): -434.155604
Heat capacity at 298.15 K (cal/mol K): 29.846
Atomization energy at 0 K (kcal/mol): -1613.296146077
Atomization energy at 298.15 K (kcal/mol): -1622.503585634
Atomization enthalpy at 298.15 K (kcal/mol): -1631.392878128
Atomization free energy at 298.15 K (kcal/mol): -1503.704209263