Molecule SMILES: CC1(C)CC2(CN2)C=C1
Rotational constants A, B, C (GHz): 3.22824, 1.14292, 1.11883
Dipole moment mu (Debye): 1.6758
Isotropic polarizability alpha (Bohr^3): 88.72
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2454
Electronic spatial extent r2 (Bohr^2): 1245.6759
Zero-point vibrational energy (Hartree): 0.194366
Internal energy at 0 K (Hartree): -367.206338
Internal energy at 298.15 K (Hartree): -367.197413
Enthalpy at 298.15 K (Hartree): -367.196469
Free energy at 298.15 K (Hartree): -367.239535
Heat capacity at 298.15 K (cal/mol K): 35.543
Atomization energy at 0 K (kcal/mol): -2098.8619827681
Atomization energy at 298.15 K (kcal/mol): -2112.8146453831
Atomization enthalpy at 298.15 K (kcal/mol): -2125.262541416
Atomization free energy at 298.15 K (kcal/mol): -1950.3299749591