Molecule SMILES: COCC(C)CCC#N
Rotational constants A, B, C (GHz): 4.78461, 0.55706, 0.51728
Dipole moment mu (Debye): 3.9627
Isotropic polarizability alpha (Bohr^3): 84.67
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): 0.037
HOMO-LUMO gap (Hartree): 0.2999
Electronic spatial extent r2 (Bohr^2): 2107.5409
Zero-point vibrational energy (Hartree): 0.192081
Internal energy at 0 K (Hartree): -404.362008
Internal energy at 298.15 K (Hartree): -404.350952
Enthalpy at 298.15 K (Hartree): -404.350008
Free energy at 298.15 K (Hartree): -404.399327
Heat capacity at 298.15 K (cal/mol K): 38.186
Atomization energy at 0 K (kcal/mol): -2059.8704560351
Atomization energy at 298.15 K (kcal/mol): -2072.4852694621
Atomization enthalpy at 298.15 K (kcal/mol): -2084.933165495
Atomization free energy at 298.15 K (kcal/mol): -1913.6690166521