Molecule SMILES: CC(O)(CCC#N)C#C
Rotational constants A, B, C (GHz): 3.14075, 0.82484, 0.75596
Dipole moment mu (Debye): 3.8991
Isotropic polarizability alpha (Bohr^3): 78.87
HOMO energy (Hartree): -0.2804
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.2995
Electronic spatial extent r2 (Bohr^2): 1519.9619
Zero-point vibrational energy (Hartree): 0.14412
Internal energy at 0 K (Hartree): -401.931535
Internal energy at 298.15 K (Hartree): -401.921238
Enthalpy at 298.15 K (Hartree): -401.920294
Free energy at 298.15 K (Hartree): -401.967014
Heat capacity at 298.15 K (cal/mol K): 37.246
Atomization energy at 0 K (kcal/mol): -1790.4300141061
Atomization energy at 298.15 K (kcal/mol): -1799.966895888
Atomization enthalpy at 298.15 K (kcal/mol): -1810.042807901
Atomization free energy at 298.15 K (kcal/mol): -1669.815881707