Molecule SMILES: c1nc2[nH]nc(n2n1)O
Rotational constants A, B, C (GHz): 3.59933, 1.818, 1.2079
Dipole moment mu (Debye): 2.9553
Isotropic polarizability alpha (Bohr^3): 60.83
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): -0.001
HOMO-LUMO gap (Hartree): 0.2317
Electronic spatial extent r2 (Bohr^2): 903.7979
Zero-point vibrational energy (Hartree): 0.081246
Internal energy at 0 K (Hartree): -464.992745
Internal energy at 298.15 K (Hartree): -464.986185
Enthalpy at 298.15 K (Hartree): -464.985241
Free energy at 298.15 K (Hartree): -465.023792
Heat capacity at 298.15 K (cal/mol K): 24.356
Atomization energy at 0 K (kcal/mol): -1234.765774534
Atomization energy at 298.15 K (kcal/mol): -1241.313830949
Atomization enthalpy at 298.15 K (kcal/mol): -1247.831766932
Atomization free energy at 298.15 K (kcal/mol): -1150.250979887