Molecule SMILES: CC1CCC2=CN=CN12
Rotational constants A, B, C (GHz): 2.89564, 1.67374, 1.1154
Dipole moment mu (Debye): 4.3701
Isotropic polarizability alpha (Bohr^3): 80.96
HOMO energy (Hartree): -0.2098
LUMO energy (Hartree): 0.0406
HOMO-LUMO gap (Hartree): 0.2503
Electronic spatial extent r2 (Bohr^2): 1092.0934
Zero-point vibrational energy (Hartree): 0.163278
Internal energy at 0 K (Hartree): -382.127889
Internal energy at 298.15 K (Hartree): -382.120402
Enthalpy at 298.15 K (Hartree): -382.119457
Free energy at 298.15 K (Hartree): -382.15982
Heat capacity at 298.15 K (cal/mol K): 29.306
Atomization energy at 0 K (kcal/mol): -1901.372977797
Atomization energy at 298.15 K (kcal/mol): -1913.5617126131
Atomization enthalpy at 298.15 K (kcal/mol): -1924.229993122
Atomization free energy at 298.15 K (kcal/mol): -1771.7948793331