Molecule SMILES: CCCC(C)NCC#N
Rotational constants A, B, C (GHz): 2.2708, 0.74723, 0.58987
Dipole moment mu (Debye): 4.2721
Isotropic polarizability alpha (Bohr^3): 87.94
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0247
HOMO-LUMO gap (Hartree): 0.2671
Electronic spatial extent r2 (Bohr^2): 1927.1502
Zero-point vibrational energy (Hartree): 0.204149
Internal energy at 0 K (Hartree): -384.483461
Internal energy at 298.15 K (Hartree): -384.472242
Enthalpy at 298.15 K (Hartree): -384.471298
Free energy at 298.15 K (Hartree): -384.521123
Heat capacity at 298.15 K (cal/mol K): 39.475
Atomization energy at 0 K (kcal/mol): -2123.812368117
Atomization energy at 298.15 K (kcal/mol): -2137.2134503211
Atomization enthalpy at 298.15 K (kcal/mol): -2150.254342359
Atomization free energy at 298.15 K (kcal/mol): -1971.0886001881