Molecule SMILES: CNc1ncc(nn1)O
Rotational constants A, B, C (GHz): 5.05633, 1.0745, 0.89164
Dipole moment mu (Debye): 1.4379
Isotropic polarizability alpha (Bohr^3): 74.06
HOMO energy (Hartree): -0.2138
LUMO energy (Hartree): -0.0602
HOMO-LUMO gap (Hartree): 0.1536
Electronic spatial extent r2 (Bohr^2): 1243.7622
Zero-point vibrational energy (Hartree): 0.113612
Internal energy at 0 K (Hartree): -450.1487
Internal energy at 298.15 K (Hartree): -450.140527
Enthalpy at 298.15 K (Hartree): -450.139583
Free energy at 298.15 K (Hartree): -450.181788
Heat capacity at 298.15 K (cal/mol K): 29.672
Atomization energy at 0 K (kcal/mol): -1480.890492059
Atomization energy at 298.15 K (kcal/mol): -1489.0926621981
Atomization enthalpy at 298.15 K (kcal/mol): -1497.389586196
Atomization free energy at 298.15 K (kcal/mol): -1377.908107542