Molecule SMILES: CCCC1(C)NC1C#N
Rotational constants A, B, C (GHz): 2.17177, 1.07028, 0.81502
Dipole moment mu (Debye): 4.9278
Isotropic polarizability alpha (Bohr^3): 84.45
HOMO energy (Hartree): -0.2686
LUMO energy (Hartree): 0.018
HOMO-LUMO gap (Hartree): 0.2865
Electronic spatial extent r2 (Bohr^2): 1490.7778
Zero-point vibrational energy (Hartree): 0.18148
Internal energy at 0 K (Hartree): -383.271977
Internal energy at 298.15 K (Hartree): -383.261817
Enthalpy at 298.15 K (Hartree): -383.260872
Free energy at 298.15 K (Hartree): -383.307439
Heat capacity at 298.15 K (cal/mol K): 36.881
Atomization energy at 0 K (kcal/mol): -1991.446874675
Atomization energy at 298.15 K (kcal/mol): -2003.7353834221
Atomization enthalpy at 298.15 K (kcal/mol): -2015.589655941
Atomization free energy at 298.15 K (kcal/mol): -1850.7135487181