Molecule SMILES: CCCC(O)(CC)C#N
Rotational constants A, B, C (GHz): 2.52747, 0.97164, 0.84225
Dipole moment mu (Debye): 4.6351
Isotropic polarizability alpha (Bohr^3): 82.77
HOMO energy (Hartree): -0.2881
LUMO energy (Hartree): 0.023
HOMO-LUMO gap (Hartree): 0.3111
Electronic spatial extent r2 (Bohr^2): 1522.1984
Zero-point vibrational energy (Hartree): 0.191109
Internal energy at 0 K (Hartree): -404.372602
Internal energy at 298.15 K (Hartree): -404.361388
Enthalpy at 298.15 K (Hartree): -404.360444
Free energy at 298.15 K (Hartree): -404.408879
Heat capacity at 298.15 K (cal/mol K): 40.127
Atomization energy at 0 K (kcal/mol): -2066.518286381
Atomization energy at 298.15 K (kcal/mol): -2079.033953386
Atomization enthalpy at 298.15 K (kcal/mol): -2091.481849419
Atomization free energy at 298.15 K (kcal/mol): -1919.66298262