Molecule SMILES: O=CC1OC1(C=O)C#C
Rotational constants A, B, C (GHz): 2.46261, 1.27112, 0.99339
Dipole moment mu (Debye): 3.4515
Isotropic polarizability alpha (Bohr^3): 68.09
HOMO energy (Hartree): -0.2672
LUMO energy (Hartree): -0.0802
HOMO-LUMO gap (Hartree): 0.187
Electronic spatial extent r2 (Bohr^2): 1164.2487
Zero-point vibrational energy (Hartree): 0.083948
Internal energy at 0 K (Hartree): -456.506735
Internal energy at 298.15 K (Hartree): -456.497786
Enthalpy at 298.15 K (Hartree): -456.496842
Free energy at 298.15 K (Hartree): -456.541166
Heat capacity at 298.15 K (cal/mol K): 30.868
Atomization energy at 0 K (kcal/mol): -1400.1445164661
Atomization energy at 298.15 K (kcal/mol): -1406.083889151
Atomization enthalpy at 298.15 K (kcal/mol): -1413.194821139
Atomization free energy at 298.15 K (kcal/mol): -1312.09621864