Molecule SMILES: CC1CC2=C(N1)C=CN2
Rotational constants A, B, C (GHz): 3.75393, 1.33256, 1.11419
Dipole moment mu (Debye): 1.9655
Isotropic polarizability alpha (Bohr^3): 82.54
HOMO energy (Hartree): -0.1632
LUMO energy (Hartree): 0.0502
HOMO-LUMO gap (Hartree): 0.2133
Electronic spatial extent r2 (Bohr^2): 1129.4401
Zero-point vibrational energy (Hartree): 0.16279
Internal energy at 0 K (Hartree): -382.100599
Internal energy at 298.15 K (Hartree): -382.092821
Enthalpy at 298.15 K (Hartree): -382.091877
Free energy at 298.15 K (Hartree): -382.13269
Heat capacity at 298.15 K (cal/mol K): 31.022
Atomization energy at 0 K (kcal/mol): -1884.248257187
Atomization energy at 298.15 K (kcal/mol): -1896.2543868841
Atomization enthalpy at 298.15 K (kcal/mol): -1906.923294902
Atomization free energy at 298.15 K (kcal/mol): -1754.7705601631