Molecule SMILES: CCCC(C)CCC#N
Rotational constants A, B, C (GHz): 4.1838, 0.54474, 0.50077
Dipole moment mu (Debye): 4.3544
Isotropic polarizability alpha (Bohr^3): 91.33
HOMO energy (Hartree): -0.3077
LUMO energy (Hartree): 0.0393
HOMO-LUMO gap (Hartree): 0.347
Electronic spatial extent r2 (Bohr^2): 2222.9017
Zero-point vibrational energy (Hartree): 0.215798
Internal energy at 0 K (Hartree): -368.447348
Internal energy at 298.15 K (Hartree): -368.435991
Enthalpy at 298.15 K (Hartree): -368.435047
Free energy at 298.15 K (Hartree): -368.485141
Heat capacity at 298.15 K (cal/mol K): 40.005
Atomization energy at 0 K (kcal/mol): -2249.755306944
Atomization energy at 298.15 K (kcal/mol): -2263.9589731591
Atomization enthalpy at 298.15 K (kcal/mol): -2277.592861202
Atomization free energy at 298.15 K (kcal/mol): -2090.7363687271