Molecule SMILES: c1cn2c([nH]1)nc(n2)O
Rotational constants A, B, C (GHz): 5.48861, 1.37284, 1.09816
Dipole moment mu (Debye): 4.7152
Isotropic polarizability alpha (Bohr^3): 65.22
HOMO energy (Hartree): -0.2131
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2336
Electronic spatial extent r2 (Bohr^2): 996.7653
Zero-point vibrational energy (Hartree): 0.093122
Internal energy at 0 K (Hartree): -448.961518
Internal energy at 298.15 K (Hartree): -448.955051
Enthalpy at 298.15 K (Hartree): -448.954106
Free energy at 298.15 K (Hartree): -448.992141
Heat capacity at 298.15 K (cal/mol K): 25.463
Atomization energy at 0 K (kcal/mol): -1363.774722335
Atomization energy at 298.15 K (kcal/mol): -1371.27031734
Atomization enthalpy at 298.15 K (kcal/mol): -1378.380621819
Atomization free energy at 298.15 K (kcal/mol): -1272.616489905