Molecule SMILES: O=CC1C(OC1=O)C#C
Rotational constants A, B, C (GHz): 2.20101, 1.44124, 0.98563
Dipole moment mu (Debye): 3.3652
Isotropic polarizability alpha (Bohr^3): 66.25
HOMO energy (Hartree): -0.2796
LUMO energy (Hartree): -0.0564
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 1146.0332
Zero-point vibrational energy (Hartree): 0.08651
Internal energy at 0 K (Hartree): -456.552206
Internal energy at 298.15 K (Hartree): -456.543953
Enthalpy at 298.15 K (Hartree): -456.543009
Free energy at 298.15 K (Hartree): -456.585889
Heat capacity at 298.15 K (cal/mol K): 28.942
Atomization energy at 0 K (kcal/mol): -1428.6779782051
Atomization energy at 298.15 K (kcal/mol): -1435.054097154
Atomization enthalpy at 298.15 K (kcal/mol): -1442.165029142
Atomization free energy at 298.15 K (kcal/mol): -1340.160303647