Molecule SMILES: CCC1(CCCC1)C#N
Rotational constants A, B, C (GHz): 2.30409, 1.33551, 1.14533
Dipole moment mu (Debye): 3.8762
Isotropic polarizability alpha (Bohr^3): 84.97
HOMO energy (Hartree): -0.3053
LUMO energy (Hartree): 0.0395
HOMO-LUMO gap (Hartree): 0.3448
Electronic spatial extent r2 (Bohr^2): 1231.5897
Zero-point vibrational energy (Hartree): 0.195412
Internal energy at 0 K (Hartree): -367.256216
Internal energy at 298.15 K (Hartree): -367.246674
Enthalpy at 298.15 K (Hartree): -367.24573
Free energy at 298.15 K (Hartree): -367.290997
Heat capacity at 298.15 K (cal/mol K): 35.363
Atomization energy at 0 K (kcal/mol): -2130.1608766701
Atomization energy at 298.15 K (kcal/mol): -2143.7263662321
Atomization enthalpy at 298.15 K (kcal/mol): -2156.174262265
Atomization free energy at 298.15 K (kcal/mol): -1982.6228431171