Molecule SMILES: c1c2c(on1)NCCN2
Rotational constants A, B, C (GHz): 3.5298, 1.59609, 1.14079
Dipole moment mu (Debye): 4.6097
Isotropic polarizability alpha (Bohr^3): 71.11
HOMO energy (Hartree): -0.1982
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.2091
Electronic spatial extent r2 (Bohr^2): 1016.5031
Zero-point vibrational energy (Hartree): 0.128534
Internal energy at 0 K (Hartree): -434.051479
Internal energy at 298.15 K (Hartree): -434.044659
Enthalpy at 298.15 K (Hartree): -434.043715
Free energy at 298.15 K (Hartree): -434.08262
Heat capacity at 298.15 K (cal/mol K): 27.169
Atomization energy at 0 K (kcal/mol): -1568.487610914
Atomization energy at 298.15 K (kcal/mol): -1578.4279809831
Atomization enthalpy at 298.15 K (kcal/mol): -1587.317900986
Atomization free energy at 298.15 K (kcal/mol): -1457.906092407