Molecule SMILES: CN=C1CN=C2CCN12
Rotational constants A, B, C (GHz): 3.57639, 1.29004, 0.97902
Dipole moment mu (Debye): 1.5378
Isotropic polarizability alpha (Bohr^3): 82.68
HOMO energy (Hartree): -0.2171
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 1210.6253
Zero-point vibrational energy (Hartree): 0.14883
Internal energy at 0 K (Hartree): -398.121022
Internal energy at 298.15 K (Hartree): -398.112714
Enthalpy at 298.15 K (Hartree): -398.11177
Free energy at 298.15 K (Hartree): -398.154546
Heat capacity at 298.15 K (cal/mol K): 30.269
Atomization energy at 0 K (kcal/mol): -1748.45970215
Atomization energy at 298.15 K (kcal/mol): -1759.244071824
Atomization enthalpy at 298.15 K (kcal/mol): -1769.319983837
Atomization free energy at 298.15 K (kcal/mol): -1626.25859949