Molecule SMILES: CC(C)CC(C)(O)C#N
Rotational constants A, B, C (GHz): 2.62054, 0.96197, 0.87324
Dipole moment mu (Debye): 3.4956
Isotropic polarizability alpha (Bohr^3): 82.88
HOMO energy (Hartree): -0.2926
LUMO energy (Hartree): 0.0208
HOMO-LUMO gap (Hartree): 0.3134
Electronic spatial extent r2 (Bohr^2): 1466.2194
Zero-point vibrational energy (Hartree): 0.191038
Internal energy at 0 K (Hartree): -404.372393
Internal energy at 298.15 K (Hartree): -404.361397
Enthalpy at 298.15 K (Hartree): -404.360453
Free energy at 298.15 K (Hartree): -404.408275
Heat capacity at 298.15 K (cal/mol K): 40.451
Atomization energy at 0 K (kcal/mol): -2066.3871370001
Atomization energy at 298.15 K (kcal/mol): -2079.0396009671
Atomization enthalpy at 298.15 K (kcal/mol): -2091.487497
Atomization free energy at 298.15 K (kcal/mol): -1919.2839671841