Molecule SMILES: CC1CC(CC#N)C1C
Rotational constants A, B, C (GHz): 3.3336, 0.90395, 0.78164
Dipole moment mu (Debye): 4.2801
Isotropic polarizability alpha (Bohr^3): 86.56
HOMO energy (Hartree): -0.2945
LUMO energy (Hartree): 0.0394
HOMO-LUMO gap (Hartree): 0.3339
Electronic spatial extent r2 (Bohr^2): 1515.053
Zero-point vibrational energy (Hartree): 0.193843
Internal energy at 0 K (Hartree): -367.230018
Internal energy at 298.15 K (Hartree): -367.220219
Enthalpy at 298.15 K (Hartree): -367.219275
Free energy at 298.15 K (Hartree): -367.264941
Heat capacity at 298.15 K (cal/mol K): 36.465
Atomization energy at 0 K (kcal/mol): -2113.721395888
Atomization energy at 298.15 K (kcal/mol): -2127.1256156371
Atomization enthalpy at 298.15 K (kcal/mol): -2139.57351167
Atomization free energy at 298.15 K (kcal/mol): -1966.2724686131