Molecule SMILES: O=C1OCC1C#C
Rotational constants A, B, C (GHz): 4.89006, 2.25782, 1.68114
Dipole moment mu (Debye): 3.662
Isotropic polarizability alpha (Bohr^3): 52.63
HOMO energy (Hartree): -0.2692
LUMO energy (Hartree): -0.0024
HOMO-LUMO gap (Hartree): 0.2668
Electronic spatial extent r2 (Bohr^2): 696.9568
Zero-point vibrational energy (Hartree): 0.077691
Internal energy at 0 K (Hartree): -343.238086
Internal energy at 298.15 K (Hartree): -343.231809
Enthalpy at 298.15 K (Hartree): -343.230865
Free energy at 298.15 K (Hartree): -343.268454
Heat capacity at 298.15 K (cal/mol K): 22.263
Atomization energy at 0 K (kcal/mol): -1175.936805784
Atomization energy at 298.15 K (kcal/mol): -1181.77514952
Atomization enthalpy at 298.15 K (kcal/mol): -1187.701344516
Atomization free energy at 298.15 K (kcal/mol): -1103.849199373