Molecule SMILES: CCCC(C)(CO)C#N
Rotational constants A, B, C (GHz): 2.48689, 0.95107, 0.84167
Dipole moment mu (Debye): 3.1945
Isotropic polarizability alpha (Bohr^3): 82.46
HOMO energy (Hartree): -0.2816
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.3134
Electronic spatial extent r2 (Bohr^2): 1513.0563
Zero-point vibrational energy (Hartree): 0.192083
Internal energy at 0 K (Hartree): -404.372857
Internal energy at 298.15 K (Hartree): -404.361845
Enthalpy at 298.15 K (Hartree): -404.360901
Free energy at 298.15 K (Hartree): -404.408969
Heat capacity at 298.15 K (cal/mol K): 39.6
Atomization energy at 0 K (kcal/mol): -2066.6783011761
Atomization energy at 298.15 K (kcal/mol): -2079.3207249991
Atomization enthalpy at 298.15 K (kcal/mol): -2091.768621032
Atomization free energy at 298.15 K (kcal/mol): -1919.7194584301