Molecule SMILES: C1C2NC3=NON=C3C12
Rotational constants A, B, C (GHz): 4.09799, 1.62984, 1.27699
Dipole moment mu (Debye): 5.4907
Isotropic polarizability alpha (Bohr^3): 67.2
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): -0.0306
HOMO-LUMO gap (Hartree): 0.2052
Electronic spatial extent r2 (Bohr^2): 921.0462
Zero-point vibrational energy (Hartree): 0.103684
Internal energy at 0 K (Hartree): -432.802006
Internal energy at 298.15 K (Hartree): -432.795915
Enthalpy at 298.15 K (Hartree): -432.79497
Free energy at 298.15 K (Hartree): -432.832289
Heat capacity at 298.15 K (cal/mol K): 24.868
Atomization energy at 0 K (kcal/mol): -1412.283678071
Atomization energy at 298.15 K (kcal/mol): -1420.904396713
Atomization enthalpy at 298.15 K (kcal/mol): -1428.607697197
Atomization free energy at 298.15 K (kcal/mol): -1314.534718614