Molecule SMILES: CCC(O)(CC#N)C#C
Rotational constants A, B, C (GHz): 2.62387, 1.14379, 0.96272
Dipole moment mu (Debye): 4.903
Isotropic polarizability alpha (Bohr^3): 77.78
HOMO energy (Hartree): -0.2774
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2928
Electronic spatial extent r2 (Bohr^2): 1284.5065
Zero-point vibrational energy (Hartree): 0.143728
Internal energy at 0 K (Hartree): -401.926241
Internal energy at 298.15 K (Hartree): -401.915879
Enthalpy at 298.15 K (Hartree): -401.914935
Free energy at 298.15 K (Hartree): -401.961435
Heat capacity at 298.15 K (cal/mol K): 37.38
Atomization energy at 0 K (kcal/mol): -1787.1079814601
Atomization energy at 298.15 K (kcal/mol): -1796.604075157
Atomization enthalpy at 298.15 K (kcal/mol): -1806.67998717
Atomization free energy at 298.15 K (kcal/mol): -1666.315008996