Molecule SMILES: CCCC(C)(O)CC#N
Rotational constants A, B, C (GHz): 4.05358, 0.74576, 0.73035
Dipole moment mu (Debye): 4.7934
Isotropic polarizability alpha (Bohr^3): 83.19
HOMO energy (Hartree): -0.2823
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.3083
Electronic spatial extent r2 (Bohr^2): 1656.7435
Zero-point vibrational energy (Hartree): 0.191297
Internal energy at 0 K (Hartree): -404.376977
Internal energy at 298.15 K (Hartree): -404.365972
Enthalpy at 298.15 K (Hartree): -404.365028
Free energy at 298.15 K (Hartree): -404.413101
Heat capacity at 298.15 K (cal/mol K): 39.891
Atomization energy at 0 K (kcal/mol): -2069.2636382561
Atomization energy at 298.15 K (kcal/mol): -2081.9104546421
Atomization enthalpy at 298.15 K (kcal/mol): -2094.358350675
Atomization free energy at 298.15 K (kcal/mol): -1922.312325618