Molecule SMILES: CC(C)C1(CN1)C1CN1
Rotational constants A, B, C (GHz): 2.58573, 1.20734, 1.06464
Dipole moment mu (Debye): 2.7062
Isotropic polarizability alpha (Bohr^3): 84.77
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0686
HOMO-LUMO gap (Hartree): 0.3005
Electronic spatial extent r2 (Bohr^2): 1289.0857
Zero-point vibrational energy (Hartree): 0.20618
Internal energy at 0 K (Hartree): -384.420032
Internal energy at 298.15 K (Hartree): -384.410321
Enthalpy at 298.15 K (Hartree): -384.409377
Free energy at 298.15 K (Hartree): -384.454568
Heat capacity at 298.15 K (cal/mol K): 37.092
Atomization energy at 0 K (kcal/mol): -2084.010099756
Atomization energy at 298.15 K (kcal/mol): -2098.3574655321
Atomization enthalpy at 298.15 K (kcal/mol): -2111.39835757
Atomization free energy at 298.15 K (kcal/mol): -1929.3247386931