Molecule SMILES: CNc1c([nH]nn1)O
Rotational constants A, B, C (GHz): 3.33971, 1.92191, 1.30253
Dipole moment mu (Debye): 3.2354
Isotropic polarizability alpha (Bohr^3): 59.77
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0108
HOMO-LUMO gap (Hartree): 0.2386
Electronic spatial extent r2 (Bohr^2): 902.5879
Zero-point vibrational energy (Hartree): 0.108834
Internal energy at 0 K (Hartree): -412.021852
Internal energy at 298.15 K (Hartree): -412.014431
Enthalpy at 298.15 K (Hartree): -412.013487
Free energy at 298.15 K (Hartree): -412.053912
Heat capacity at 298.15 K (cal/mol K): 26.775
Atomization energy at 0 K (kcal/mol): -1305.1402813751
Atomization energy at 298.15 K (kcal/mol): -1312.925158029
Atomization enthalpy at 298.15 K (kcal/mol): -1320.629713531
Atomization free energy at 298.15 K (kcal/mol): -1210.639936011