Molecule SMILES: OC1C(CC=O)C1C#C
Rotational constants A, B, C (GHz): 2.8816, 0.98198, 0.89629
Dipole moment mu (Debye): 3.5678
Isotropic polarizability alpha (Bohr^3): 76.17
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.0196
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 1331.7946
Zero-point vibrational energy (Hartree): 0.132343
Internal energy at 0 K (Hartree): -421.780383
Internal energy at 298.15 K (Hartree): -421.770696
Enthalpy at 298.15 K (Hartree): -421.769752
Free energy at 298.15 K (Hartree): -421.815846
Heat capacity at 298.15 K (cal/mol K): 34.368
Atomization energy at 0 K (kcal/mol): -1707.851712233
Atomization energy at 298.15 K (kcal/mol): -1716.8828217611
Atomization enthalpy at 298.15 K (kcal/mol): -1726.365737769
Atomization free energy at 298.15 K (kcal/mol): -1593.965103823