Molecule SMILES: CCCCC1(CN1)C#N
Rotational constants A, B, C (GHz): 2.74639, 0.82778, 0.70404
Dipole moment mu (Debye): 4.8779
Isotropic polarizability alpha (Bohr^3): 83.91
HOMO energy (Hartree): -0.2715
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.2953
Electronic spatial extent r2 (Bohr^2): 1682.0245
Zero-point vibrational energy (Hartree): 0.181884
Internal energy at 0 K (Hartree): -383.266052
Internal energy at 298.15 K (Hartree): -383.255976
Enthalpy at 298.15 K (Hartree): -383.255032
Free energy at 298.15 K (Hartree): -383.301965
Heat capacity at 298.15 K (cal/mol K): 36.182
Atomization energy at 0 K (kcal/mol): -1987.7288838501
Atomization energy at 298.15 K (kcal/mol): -2000.0701033531
Atomization enthalpy at 298.15 K (kcal/mol): -2011.925003381
Atomization free energy at 298.15 K (kcal/mol): -1847.2785644521