Molecule SMILES: CCC#CC1(CN1)C=O
Rotational constants A, B, C (GHz): 2.70934, 0.87495, 0.71143
Dipole moment mu (Debye): 3.2278
Isotropic polarizability alpha (Bohr^3): 84.06
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): -0.0251
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 1624.5733
Zero-point vibrational energy (Hartree): 0.145424
Internal energy at 0 K (Hartree): -401.907072
Internal energy at 298.15 K (Hartree): -401.897146
Enthalpy at 298.15 K (Hartree): -401.896202
Free energy at 298.15 K (Hartree): -401.94425
Heat capacity at 298.15 K (cal/mol K): 34.444
Atomization energy at 0 K (kcal/mol): -1775.0792614391
Atomization energy at 298.15 K (kcal/mol): -1784.8489490601
Atomization enthalpy at 298.15 K (kcal/mol): -1794.924861073
Atomization free energy at 298.15 K (kcal/mol): -1655.5312668311