Molecule SMILES: CCC1(C)CC1(C)C#N
Rotational constants A, B, C (GHz): 2.78264, 1.13884, 0.94698
Dipole moment mu (Debye): 4.3064
Isotropic polarizability alpha (Bohr^3): 87.66
HOMO energy (Hartree): -0.2727
LUMO energy (Hartree): 0.0378
HOMO-LUMO gap (Hartree): 0.3105
Electronic spatial extent r2 (Bohr^2): 1343.8365
Zero-point vibrational energy (Hartree): 0.192219
Internal energy at 0 K (Hartree): -367.232414
Internal energy at 298.15 K (Hartree): -367.221883
Enthalpy at 298.15 K (Hartree): -367.220938
Free energy at 298.15 K (Hartree): -367.267577
Heat capacity at 298.15 K (cal/mol K): 38.822
Atomization energy at 0 K (kcal/mol): -2115.2249074521
Atomization energy at 298.15 K (kcal/mol): -2128.1697906131
Atomization enthalpy at 298.15 K (kcal/mol): -2140.617059137
Atomization free energy at 298.15 K (kcal/mol): -1967.9265823371