Molecule SMILES: O=CC(=O)C1OC1C#C
Rotational constants A, B, C (GHz): 2.84007, 1.13303, 1.02699
Dipole moment mu (Debye): 1.6705
Isotropic polarizability alpha (Bohr^3): 66.69
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): -0.1088
HOMO-LUMO gap (Hartree): 0.1501
Electronic spatial extent r2 (Bohr^2): 1169.4378
Zero-point vibrational energy (Hartree): 0.084969
Internal energy at 0 K (Hartree): -456.507013
Internal energy at 298.15 K (Hartree): -456.498297
Enthalpy at 298.15 K (Hartree): -456.497353
Free energy at 298.15 K (Hartree): -456.541475
Heat capacity at 298.15 K (cal/mol K): 30.116
Atomization energy at 0 K (kcal/mol): -1400.318963968
Atomization energy at 298.15 K (kcal/mol): -1406.40454625
Atomization enthalpy at 298.15 K (kcal/mol): -1413.515478238
Atomization free energy at 298.15 K (kcal/mol): -1312.290118921