Molecule SMILES: CCCC1(CN1C)C#N
Rotational constants A, B, C (GHz): 1.89409, 1.28132, 0.89851
Dipole moment mu (Debye): 4.7803
Isotropic polarizability alpha (Bohr^3): 84.34
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2767
Electronic spatial extent r2 (Bohr^2): 1400.0539
Zero-point vibrational energy (Hartree): 0.180874
Internal energy at 0 K (Hartree): -383.259076
Internal energy at 298.15 K (Hartree): -383.248863
Enthalpy at 298.15 K (Hartree): -383.247919
Free energy at 298.15 K (Hartree): -383.294442
Heat capacity at 298.15 K (cal/mol K): 36.934
Atomization energy at 0 K (kcal/mol): -1983.351381066
Atomization energy at 298.15 K (kcal/mol): -1995.606631836
Atomization enthalpy at 298.15 K (kcal/mol): -2007.461531864
Atomization free energy at 298.15 K (kcal/mol): -1842.5578142451