Molecule SMILES: CC(CO)(CC#C)C#N
Rotational constants A, B, C (GHz): 2.65133, 1.12216, 0.96569
Dipole moment mu (Debye): 3.0265
Isotropic polarizability alpha (Bohr^3): 77.31
HOMO energy (Hartree): -0.2765
LUMO energy (Hartree): 0.0229
HOMO-LUMO gap (Hartree): 0.2994
Electronic spatial extent r2 (Bohr^2): 1273.6285
Zero-point vibrational energy (Hartree): 0.144508
Internal energy at 0 K (Hartree): -401.927608
Internal energy at 298.15 K (Hartree): -401.917368
Enthalpy at 298.15 K (Hartree): -401.916424
Free energy at 298.15 K (Hartree): -401.962651
Heat capacity at 298.15 K (cal/mol K): 37.012
Atomization energy at 0 K (kcal/mol): -1787.9657862631
Atomization energy at 298.15 K (kcal/mol): -1797.538436058
Atomization enthalpy at 298.15 K (kcal/mol): -1807.614348071
Atomization free energy at 298.15 K (kcal/mol): -1667.07805994