Molecule SMILES: CC1CC2=C(C1)N=CN2
Rotational constants A, B, C (GHz): 4.39816, 1.2073, 0.98416
Dipole moment mu (Debye): 3.4765
Isotropic polarizability alpha (Bohr^3): 81.79
HOMO energy (Hartree): -0.2034
LUMO energy (Hartree): 0.0355
HOMO-LUMO gap (Hartree): 0.2389
Electronic spatial extent r2 (Bohr^2): 1208.4494
Zero-point vibrational energy (Hartree): 0.163064
Internal energy at 0 K (Hartree): -382.122113
Internal energy at 298.15 K (Hartree): -382.114512
Enthalpy at 298.15 K (Hartree): -382.113567
Free energy at 298.15 K (Hartree): -382.154134
Heat capacity at 298.15 K (cal/mol K): 29.989
Atomization energy at 0 K (kcal/mol): -1897.7484858131
Atomization energy at 298.15 K (kcal/mol): -1909.8656846031
Atomization enthalpy at 298.15 K (kcal/mol): -1920.533965112
Atomization free energy at 298.15 K (kcal/mol): -1768.2268631591