Molecule SMILES: CC(O)CC#CCC#N
Rotational constants A, B, C (GHz): 4.93569, 0.53862, 0.51092
Dipole moment mu (Debye): 4.5245
Isotropic polarizability alpha (Bohr^3): 81.75
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): 0.0216
HOMO-LUMO gap (Hartree): 0.284
Electronic spatial extent r2 (Bohr^2): 2117.0716
Zero-point vibrational energy (Hartree): 0.144917
Internal energy at 0 K (Hartree): -401.9343
Internal energy at 298.15 K (Hartree): -401.923768
Enthalpy at 298.15 K (Hartree): -401.922824
Free energy at 298.15 K (Hartree): -401.972296
Heat capacity at 298.15 K (cal/mol K): 36.238
Atomization energy at 0 K (kcal/mol): -1792.1650764911
Atomization energy at 298.15 K (kcal/mol): -1801.554493658
Atomization enthalpy at 298.15 K (kcal/mol): -1811.630405671
Atomization free energy at 298.15 K (kcal/mol): -1673.130384245