Molecule SMILES: O=CN1C=NC2CC12
Rotational constants A, B, C (GHz): 5.11977, 1.69472, 1.38434
Dipole moment mu (Debye): 3.4822
Isotropic polarizability alpha (Bohr^3): 64.72
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0307
HOMO-LUMO gap (Hartree): 0.2133
Electronic spatial extent r2 (Bohr^2): 854.8272
Zero-point vibrational energy (Hartree): 0.109018
Internal energy at 0 K (Hartree): -378.737634
Internal energy at 298.15 K (Hartree): -378.731292
Enthalpy at 298.15 K (Hartree): -378.730348
Free energy at 298.15 K (Hartree): -378.768257
Heat capacity at 298.15 K (cal/mol K): 23.892
Atomization energy at 0 K (kcal/mol): -1424.341891015
Atomization energy at 298.15 K (kcal/mol): -1432.805104898
Atomization enthalpy at 298.15 K (kcal/mol): -1440.5096604
Atomization free energy at 298.15 K (kcal/mol): -1329.556029056