Molecule SMILES: CCC1CC2(CN2)C=C1
Rotational constants A, B, C (GHz): 4.55447, 0.89883, 0.82243
Dipole moment mu (Debye): 1.7542
Isotropic polarizability alpha (Bohr^3): 89.61
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2438
Electronic spatial extent r2 (Bohr^2): 1487.3259
Zero-point vibrational energy (Hartree): 0.195221
Internal energy at 0 K (Hartree): -367.204118
Internal energy at 298.15 K (Hartree): -367.195205
Enthalpy at 298.15 K (Hartree): -367.19426
Free energy at 298.15 K (Hartree): -367.238008
Heat capacity at 298.15 K (cal/mol K): 34.458
Atomization energy at 0 K (kcal/mol): -2097.4689127881
Atomization energy at 298.15 K (kcal/mol): -2111.4291055111
Atomization enthalpy at 298.15 K (kcal/mol): -2123.876374035
Atomization free energy at 298.15 K (kcal/mol): -1949.3717687161