Molecule SMILES: OC1C(OCC1=O)C#C
Rotational constants A, B, C (GHz): 2.52044, 1.33966, 1.2164
Dipole moment mu (Debye): 1.1725
Isotropic polarizability alpha (Bohr^3): 66.54
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.044
HOMO-LUMO gap (Hartree): 0.2046
Electronic spatial extent r2 (Bohr^2): 1075.8512
Zero-point vibrational energy (Hartree): 0.110417
Internal energy at 0 K (Hartree): -457.729548
Internal energy at 298.15 K (Hartree): -457.721018
Enthalpy at 298.15 K (Hartree): -457.720073
Free energy at 298.15 K (Hartree): -457.763355
Heat capacity at 298.15 K (cal/mol K): 31.119
Atomization energy at 0 K (kcal/mol): -1539.6190593691
Atomization energy at 298.15 K (kcal/mol): -1547.5984638131
Atomization enthalpy at 298.15 K (kcal/mol): -1555.8947603021
Atomization free energy at 298.15 K (kcal/mol): -1437.808234155