Molecule SMILES: CC(O)C(C)CCC#N
Rotational constants A, B, C (GHz): 3.28055, 0.71463, 0.61599
Dipole moment mu (Debye): 5.3679
Isotropic polarizability alpha (Bohr^3): 83.49
HOMO energy (Hartree): -0.2755
LUMO energy (Hartree): 0.0394
HOMO-LUMO gap (Hartree): 0.3149
Electronic spatial extent r2 (Bohr^2): 1810.0409
Zero-point vibrational energy (Hartree): 0.19195
Internal energy at 0 K (Hartree): -404.373518
Internal energy at 298.15 K (Hartree): -404.362532
Enthalpy at 298.15 K (Hartree): -404.361588
Free energy at 298.15 K (Hartree): -404.410327
Heat capacity at 298.15 K (cal/mol K): 39.38
Atomization energy at 0 K (kcal/mol): -2067.0930846251
Atomization energy at 298.15 K (kcal/mol): -2079.751823682
Atomization enthalpy at 298.15 K (kcal/mol): -2092.199719715
Atomization free energy at 298.15 K (kcal/mol): -1920.571615652