Molecule SMILES: CC1CN2N=C(C)C=C12
Rotational constants A, B, C (GHz): 4.5784, 1.10224, 0.94458
Dipole moment mu (Debye): 2.747
Isotropic polarizability alpha (Bohr^3): 84.72
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): 0.0376
HOMO-LUMO gap (Hartree): 0.2622
Electronic spatial extent r2 (Bohr^2): 1293.5247
Zero-point vibrational energy (Hartree): 0.160465
Internal energy at 0 K (Hartree): -382.069964
Internal energy at 298.15 K (Hartree): -382.061385
Enthalpy at 298.15 K (Hartree): -382.060441
Free energy at 298.15 K (Hartree): -382.103727
Heat capacity at 298.15 K (cal/mol K): 31.505
Atomization energy at 0 K (kcal/mol): -1865.024518972
Atomization energy at 298.15 K (kcal/mol): -1876.52801396
Atomization enthalpy at 298.15 K (kcal/mol): -1887.196921978
Atomization free energy at 298.15 K (kcal/mol): -1736.596016996