Molecule SMILES: CCCC1(C)CC1C#N
Rotational constants A, B, C (GHz): 2.12679, 1.06765, 0.81511
Dipole moment mu (Debye): 4.3503
Isotropic polarizability alpha (Bohr^3): 87.8
HOMO energy (Hartree): -0.2785
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.3105
Electronic spatial extent r2 (Bohr^2): 1509.163
Zero-point vibrational energy (Hartree): 0.192969
Internal energy at 0 K (Hartree): -367.232678
Internal energy at 298.15 K (Hartree): -367.222395
Enthalpy at 298.15 K (Hartree): -367.221451
Free energy at 298.15 K (Hartree): -367.268178
Heat capacity at 298.15 K (cal/mol K): 37.681
Atomization energy at 0 K (kcal/mol): -2115.3905698281
Atomization energy at 298.15 K (kcal/mol): -2128.4910752211
Atomization enthalpy at 298.15 K (kcal/mol): -2140.938971254
Atomization free energy at 298.15 K (kcal/mol): -1968.303715246