Molecule SMILES: c1n[nH]c2n1c(nn2)O
Rotational constants A, B, C (GHz): 3.6751, 1.73928, 1.18057
Dipole moment mu (Debye): 2.7842
Isotropic polarizability alpha (Bohr^3): 60.77
HOMO energy (Hartree): -0.216
LUMO energy (Hartree): -0.0177
HOMO-LUMO gap (Hartree): 0.1983
Electronic spatial extent r2 (Bohr^2): 918.4779
Zero-point vibrational energy (Hartree): 0.080635
Internal energy at 0 K (Hartree): -464.978214
Internal energy at 298.15 K (Hartree): -464.971649
Enthalpy at 298.15 K (Hartree): -464.970705
Free energy at 298.15 K (Hartree): -465.009101
Heat capacity at 298.15 K (cal/mol K): 24.799
Atomization energy at 0 K (kcal/mol): -1225.647441255
Atomization energy at 298.15 K (kcal/mol): -1232.192360125
Atomization enthalpy at 298.15 K (kcal/mol): -1238.710296108
Atomization free energy at 298.15 K (kcal/mol): -1141.032245168