Molecule SMILES: CCC(=O)C1(CN1)C#C
Rotational constants A, B, C (GHz): 2.3394, 1.34149, 0.92803
Dipole moment mu (Debye): 2.2643
Isotropic polarizability alpha (Bohr^3): 79.66
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.0285
HOMO-LUMO gap (Hartree): 0.2241
Electronic spatial extent r2 (Bohr^2): 1280.9755
Zero-point vibrational energy (Hartree): 0.14495
Internal energy at 0 K (Hartree): -401.911833
Internal energy at 298.15 K (Hartree): -401.902227
Enthalpy at 298.15 K (Hartree): -401.901283
Free energy at 298.15 K (Hartree): -401.946581
Heat capacity at 298.15 K (cal/mol K): 35.029
Atomization energy at 0 K (kcal/mol): -1778.0668317881
Atomization energy at 298.15 K (kcal/mol): -1788.037322289
Atomization enthalpy at 298.15 K (kcal/mol): -1798.113234302
Atomization free energy at 298.15 K (kcal/mol): -1656.99399031