Molecule SMILES: CCCC(N)(CO)C#N
Rotational constants A, B, C (GHz): 2.55571, 0.96415, 0.84236
Dipole moment mu (Debye): 3.5405
Isotropic polarizability alpha (Bohr^3): 79.1
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.2866
Electronic spatial extent r2 (Bohr^2): 1486.2599
Zero-point vibrational energy (Hartree): 0.181133
Internal energy at 0 K (Hartree): -420.41656
Internal energy at 298.15 K (Hartree): -420.405726
Enthalpy at 298.15 K (Hartree): -420.404782
Free energy at 298.15 K (Hartree): -420.452479
Heat capacity at 298.15 K (cal/mol K): 39.07
Atomization energy at 0 K (kcal/mol): -1945.498155659
Atomization energy at 298.15 K (kcal/mol): -1957.3630958311
Atomization enthalpy at 298.15 K (kcal/mol): -1969.2179958591
Atomization free energy at 298.15 K (kcal/mol): -1804.795577643