Molecule SMILES: CC1CC=CC2(CN2)C1
Rotational constants A, B, C (GHz): 2.78401, 1.3049, 0.98784
Dipole moment mu (Debye): 1.4432
Isotropic polarizability alpha (Bohr^3): 89.57
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.2394
Electronic spatial extent r2 (Bohr^2): 1274.3099
Zero-point vibrational energy (Hartree): 0.196113
Internal energy at 0 K (Hartree): -367.213476
Internal energy at 298.15 K (Hartree): -367.205007
Enthalpy at 298.15 K (Hartree): -367.204063
Free energy at 298.15 K (Hartree): -367.246205
Heat capacity at 298.15 K (cal/mol K): 33.946
Atomization energy at 0 K (kcal/mol): -2103.3411420101
Atomization energy at 298.15 K (kcal/mol): -2117.5799487291
Atomization enthalpy at 298.15 K (kcal/mol): -2130.027844762
Atomization free energy at 298.15 K (kcal/mol): -1954.515459989