Molecule SMILES: c1[nH]c2nc(nn2n1)O
Rotational constants A, B, C (GHz): 5.61333, 1.39596, 1.11795
Dipole moment mu (Debye): 5.7606
Isotropic polarizability alpha (Bohr^3): 61.42
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): -0.0047
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 966.6625
Zero-point vibrational energy (Hartree): 0.08164
Internal energy at 0 K (Hartree): -464.996557
Internal energy at 298.15 K (Hartree): -464.990367
Enthalpy at 298.15 K (Hartree): -464.989423
Free energy at 298.15 K (Hartree): -465.027014
Heat capacity at 298.15 K (cal/mol K): 23.978
Atomization energy at 0 K (kcal/mol): -1237.157838842
Atomization energy at 298.15 K (kcal/mol): -1243.938073587
Atomization enthalpy at 298.15 K (kcal/mol): -1250.45600957
Atomization free energy at 298.15 K (kcal/mol): -1152.272813885