Molecule SMILES: OC1CNC2=CNN=C12
Rotational constants A, B, C (GHz): 3.01109, 1.63684, 1.10848
Dipole moment mu (Debye): 3.6203
Isotropic polarizability alpha (Bohr^3): 71.24
HOMO energy (Hartree): -0.1959
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.2097
Electronic spatial extent r2 (Bohr^2): 1038.5312
Zero-point vibrational energy (Hartree): 0.127932
Internal energy at 0 K (Hartree): -434.065735
Internal energy at 298.15 K (Hartree): -434.05832
Enthalpy at 298.15 K (Hartree): -434.057376
Free energy at 298.15 K (Hartree): -434.097626
Heat capacity at 298.15 K (cal/mol K): 28.705
Atomization energy at 0 K (kcal/mol): -1577.4333792181
Atomization energy at 298.15 K (kcal/mol): -1587.000381432
Atomization enthalpy at 298.15 K (kcal/mol): -1595.890301435
Atomization free energy at 298.15 K (kcal/mol): -1467.322492461