Molecule SMILES: CCCC1CN1CC#N
Rotational constants A, B, C (GHz): 4.70624, 0.63428, 0.5948
Dipole moment mu (Debye): 5.0265
Isotropic polarizability alpha (Bohr^3): 84.83
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.2754
Electronic spatial extent r2 (Bohr^2): 1896.9608
Zero-point vibrational energy (Hartree): 0.181523
Internal energy at 0 K (Hartree): -383.254388
Internal energy at 298.15 K (Hartree): -383.244284
Enthalpy at 298.15 K (Hartree): -383.24334
Free energy at 298.15 K (Hartree): -383.29067
Heat capacity at 298.15 K (cal/mol K): 35.844
Atomization energy at 0 K (kcal/mol): -1980.409618874
Atomization energy at 298.15 K (kcal/mol): -1992.7332681251
Atomization enthalpy at 298.15 K (kcal/mol): -2004.588168153
Atomization free energy at 298.15 K (kcal/mol): -1840.190850297