Molecule SMILES: CC12C3C1N1CC3N=C21
Rotational constants A, B, C (GHz): 3.70013, 1.86033, 1.68606
Dipole moment mu (Debye): 3.0732
Isotropic polarizability alpha (Bohr^3): 75.66
HOMO energy (Hartree): -0.2022
LUMO energy (Hartree): -0.0821
HOMO-LUMO gap (Hartree): 0.1201
Electronic spatial extent r2 (Bohr^2): 859.4671
Zero-point vibrational energy (Hartree): 0.136508
Internal energy at 0 K (Hartree): -380.721537
Internal energy at 298.15 K (Hartree): -380.714912
Enthalpy at 298.15 K (Hartree): -380.713968
Free energy at 298.15 K (Hartree): -380.751987
Heat capacity at 298.15 K (cal/mol K): 27.664
Atomization energy at 0 K (kcal/mol): -1646.726060543
Atomization energy at 298.15 K (kcal/mol): -1657.6786026291
Atomization enthalpy at 298.15 K (kcal/mol): -1667.161518637
Atomization free energy at 298.15 K (kcal/mol): -1529.589583022