Molecule SMILES: O=C1COC(=O)C1C#C
Rotational constants A, B, C (GHz): 2.11316, 1.85924, 1.03427
Dipole moment mu (Debye): 1.9246
Isotropic polarizability alpha (Bohr^3): 64.38
HOMO energy (Hartree): -0.2635
LUMO energy (Hartree): -0.0565
HOMO-LUMO gap (Hartree): 0.2069
Electronic spatial extent r2 (Bohr^2): 1064.2284
Zero-point vibrational energy (Hartree): 0.087192
Internal energy at 0 K (Hartree): -456.575944
Internal energy at 298.15 K (Hartree): -456.567986
Enthalpy at 298.15 K (Hartree): -456.567042
Free energy at 298.15 K (Hartree): -456.609308
Heat capacity at 298.15 K (cal/mol K): 28.592
Atomization energy at 0 K (kcal/mol): -1443.5737868471
Atomization energy at 298.15 K (kcal/mol): -1450.135020951
Atomization enthalpy at 298.15 K (kcal/mol): -1457.245952939
Atomization free energy at 298.15 K (kcal/mol): -1354.855936918