Molecule SMILES: CCC(O)(C#N)C#CC
Rotational constants A, B, C (GHz): 2.43561, 0.96998, 0.8398
Dipole moment mu (Debye): 3.9875
Isotropic polarizability alpha (Bohr^3): 81.95
HOMO energy (Hartree): -0.2738
LUMO energy (Hartree): -0.0002
HOMO-LUMO gap (Hartree): 0.2736
Electronic spatial extent r2 (Bohr^2): 1486.1945
Zero-point vibrational energy (Hartree): 0.143867
Internal energy at 0 K (Hartree): -401.93563
Internal energy at 298.15 K (Hartree): -401.9247
Enthalpy at 298.15 K (Hartree): -401.923755
Free energy at 298.15 K (Hartree): -401.972877
Heat capacity at 298.15 K (cal/mol K): 37.602
Atomization energy at 0 K (kcal/mol): -1792.9996634611
Atomization energy at 298.15 K (kcal/mol): -1802.139332046
Atomization enthalpy at 298.15 K (kcal/mol): -1812.2146165501
Atomization free energy at 298.15 K (kcal/mol): -1673.494966974