Molecule SMILES: COCCCC(N)C#N
Rotational constants A, B, C (GHz): 4.89213, 0.5267, 0.48935
Dipole moment mu (Debye): 4.5822
Isotropic polarizability alpha (Bohr^3): 81.16
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): 0.0233
HOMO-LUMO gap (Hartree): 0.286
Electronic spatial extent r2 (Bohr^2): 2203.5022
Zero-point vibrational energy (Hartree): 0.18124
Internal energy at 0 K (Hartree): -420.40142
Internal energy at 298.15 K (Hartree): -420.390439
Enthalpy at 298.15 K (Hartree): -420.389495
Free energy at 298.15 K (Hartree): -420.438785
Heat capacity at 298.15 K (cal/mol K): 37.761
Atomization energy at 0 K (kcal/mol): -1935.997669399
Atomization energy at 298.15 K (kcal/mol): -1947.7703657481
Atomization enthalpy at 298.15 K (kcal/mol): -1959.625265776
Atomization free energy at 298.15 K (kcal/mol): -1796.202469397