Molecule SMILES: c1nnc2n1c(n[nH]2)O
Rotational constants A, B, C (GHz): 3.6299, 1.75923, 1.18561
Dipole moment mu (Debye): 5.0025
Isotropic polarizability alpha (Bohr^3): 60.82
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): -0.0105
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 914.944
Zero-point vibrational energy (Hartree): 0.080654
Internal energy at 0 K (Hartree): -464.979081
Internal energy at 298.15 K (Hartree): -464.972628
Enthalpy at 298.15 K (Hartree): -464.971684
Free energy at 298.15 K (Hartree): -465.009806
Heat capacity at 298.15 K (cal/mol K): 24.679
Atomization energy at 0 K (kcal/mol): -1226.191491558
Atomization energy at 298.15 K (kcal/mol): -1232.806691436
Atomization enthalpy at 298.15 K (kcal/mol): -1239.324627419
Atomization free energy at 298.15 K (kcal/mol): -1141.474639013