Molecule SMILES: CCCCC1NC1C#N
Rotational constants A, B, C (GHz): 3.58451, 0.66209, 0.59589
Dipole moment mu (Debye): 4.6902
Isotropic polarizability alpha (Bohr^3): 84.83
HOMO energy (Hartree): -0.2741
LUMO energy (Hartree): 0.0168
HOMO-LUMO gap (Hartree): 0.2909
Electronic spatial extent r2 (Bohr^2): 1905.9302
Zero-point vibrational energy (Hartree): 0.182107
Internal energy at 0 K (Hartree): -383.267017
Internal energy at 298.15 K (Hartree): -383.25694
Enthalpy at 298.15 K (Hartree): -383.255996
Free energy at 298.15 K (Hartree): -383.303326
Heat capacity at 298.15 K (cal/mol K): 35.835
Atomization energy at 0 K (kcal/mol): -1988.334430035
Atomization energy at 298.15 K (kcal/mol): -2000.6750220291
Atomization enthalpy at 298.15 K (kcal/mol): -2012.529922057
Atomization free energy at 298.15 K (kcal/mol): -1848.1326042011