Molecule SMILES: CC1C(O)C(C#C)C1=O
Rotational constants A, B, C (GHz): 1.93465, 1.66921, 1.19885
Dipole moment mu (Debye): 1.3187
Isotropic polarizability alpha (Bohr^3): 74.66
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.0362
HOMO-LUMO gap (Hartree): 0.2066
Electronic spatial extent r2 (Bohr^2): 1097.5034
Zero-point vibrational energy (Hartree): 0.132699
Internal energy at 0 K (Hartree): -421.796033
Internal energy at 298.15 K (Hartree): -421.786593
Enthalpy at 298.15 K (Hartree): -421.785649
Free energy at 298.15 K (Hartree): -421.830605
Heat capacity at 298.15 K (cal/mol K): 34.43
Atomization energy at 0 K (kcal/mol): -1717.6722280831
Atomization energy at 298.15 K (kcal/mol): -1726.858332334
Atomization enthalpy at 298.15 K (kcal/mol): -1736.341248342
Atomization free energy at 298.15 K (kcal/mol): -1603.226509154