Molecule SMILES: CC(CCCC#N)C=O
Rotational constants A, B, C (GHz): 4.50213, 0.55228, 0.51403
Dipole moment mu (Debye): 2.691
Isotropic polarizability alpha (Bohr^3): 81.39
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): -0.0305
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 2057.5287
Zero-point vibrational energy (Hartree): 0.168405
Internal energy at 0 K (Hartree): -403.181749
Internal energy at 298.15 K (Hartree): -403.17107
Enthalpy at 298.15 K (Hartree): -403.170126
Free energy at 298.15 K (Hartree): -403.219446
Heat capacity at 298.15 K (cal/mol K): 36.302
Atomization energy at 0 K (kcal/mol): -1947.0989311181
Atomization energy at 298.15 K (kcal/mol): -1958.1732099501
Atomization enthalpy at 298.15 K (kcal/mol): -1969.435113973
Atomization free energy at 298.15 K (kcal/mol): -1814.5056519091