Molecule SMILES: c1c(nncn1)O
Rotational constants A, B, C (GHz): 6.15082, 2.90846, 1.97471
Dipole moment mu (Debye): 1.6498
Isotropic polarizability alpha (Bohr^3): 50.52
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.0757
HOMO-LUMO gap (Hartree): 0.1709
Electronic spatial extent r2 (Bohr^2): 579.1534
Zero-point vibrational energy (Hartree): 0.069053
Internal energy at 0 K (Hartree): -355.508183
Internal energy at 298.15 K (Hartree): -355.503143
Enthalpy at 298.15 K (Hartree): -355.502198
Free energy at 298.15 K (Hartree): -355.536937
Heat capacity at 298.15 K (cal/mol K): 18.619
Atomization energy at 0 K (kcal/mol): -1035.945822974
Atomization energy at 298.15 K (kcal/mol): -1041.670587581
Atomization enthalpy at 298.15 K (kcal/mol): -1047.003159063
Atomization free energy at 298.15 K (kcal/mol): -968.862600838