Molecule SMILES: CCCC(C#N)C(C)=O
Rotational constants A, B, C (GHz): 2.31926, 1.00346, 0.73579
Dipole moment mu (Debye): 2.0738
Isotropic polarizability alpha (Bohr^3): 80.43
HOMO energy (Hartree): -0.2668
LUMO energy (Hartree): -0.0348
HOMO-LUMO gap (Hartree): 0.2319
Electronic spatial extent r2 (Bohr^2): 1574.4269
Zero-point vibrational energy (Hartree): 0.16779
Internal energy at 0 K (Hartree): -403.193976
Internal energy at 298.15 K (Hartree): -403.183192
Enthalpy at 298.15 K (Hartree): -403.182248
Free energy at 298.15 K (Hartree): -403.231342
Heat capacity at 298.15 K (cal/mol K): 37.126
Atomization energy at 0 K (kcal/mol): -1954.7714836611
Atomization energy at 298.15 K (kcal/mol): -1965.7798740481
Atomization enthalpy at 298.15 K (kcal/mol): -1977.041778071
Atomization free energy at 298.15 K (kcal/mol): -1821.970498973