Molecule SMILES: CCCCC1(CC1)C#N
Rotational constants A, B, C (GHz): 2.73321, 0.81871, 0.6991
Dipole moment mu (Debye): 4.0655
Isotropic polarizability alpha (Bohr^3): 87.43
HOMO energy (Hartree): -0.2822
LUMO energy (Hartree): 0.0377
HOMO-LUMO gap (Hartree): 0.3199
Electronic spatial extent r2 (Bohr^2): 1713.1403
Zero-point vibrational energy (Hartree): 0.193331
Internal energy at 0 K (Hartree): -367.229825
Internal energy at 298.15 K (Hartree): -367.219602
Enthalpy at 298.15 K (Hartree): -367.218658
Free energy at 298.15 K (Hartree): -367.265828
Heat capacity at 298.15 K (cal/mol K): 37.053
Atomization energy at 0 K (kcal/mol): -2113.6002866511
Atomization energy at 298.15 K (kcal/mol): -2126.7384425841
Atomization enthalpy at 298.15 K (kcal/mol): -2139.186338617
Atomization free energy at 298.15 K (kcal/mol): -1966.8290690961