Molecule SMILES: CC1CN2N=CC(C)=C12
Rotational constants A, B, C (GHz): 2.59889, 1.55317, 1.03895
Dipole moment mu (Debye): 3.0984
Isotropic polarizability alpha (Bohr^3): 83.57
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): 0.0333
HOMO-LUMO gap (Hartree): 0.2556
Electronic spatial extent r2 (Bohr^2): 1184.2036
Zero-point vibrational energy (Hartree): 0.160573
Internal energy at 0 K (Hartree): -382.066702
Internal energy at 298.15 K (Hartree): -382.058068
Enthalpy at 298.15 K (Hartree): -382.057123
Free energy at 298.15 K (Hartree): -382.100843
Heat capacity at 298.15 K (cal/mol K): 31.392
Atomization energy at 0 K (kcal/mol): -1862.977584614
Atomization energy at 298.15 K (kcal/mol): -1874.446566607
Atomization enthalpy at 298.15 K (kcal/mol): -1885.114847116
Atomization free energy at 298.15 K (kcal/mol): -1734.78628104