Molecule SMILES: CCC(=O)C1CC1C#C
Rotational constants A, B, C (GHz): 2.66578, 1.09311, 0.91526
Dipole moment mu (Debye): 2.7008
Isotropic polarizability alpha (Bohr^3): 83.05
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): -0.0155
HOMO-LUMO gap (Hartree): 0.2259
Electronic spatial extent r2 (Bohr^2): 1363.2477
Zero-point vibrational energy (Hartree): 0.156257
Internal energy at 0 K (Hartree): -385.870063
Internal energy at 298.15 K (Hartree): -385.860192
Enthalpy at 298.15 K (Hartree): -385.859248
Free energy at 298.15 K (Hartree): -385.905647
Heat capacity at 298.15 K (cal/mol K): 35.722
Atomization energy at 0 K (kcal/mol): -1900.4599522021
Atomization energy at 298.15 K (kcal/mol): -1911.153333071
Atomization enthalpy at 298.15 K (kcal/mol): -1921.822241089
Atomization free energy at 298.15 K (kcal/mol): -1773.534334281