Molecule SMILES: OC1C=C(C#C)C2OC12
Rotational constants A, B, C (GHz): 3.65828, 1.21257, 1.01311
Dipole moment mu (Debye): 1.8589
Isotropic polarizability alpha (Bohr^3): 75.93
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.0451
HOMO-LUMO gap (Hartree): 0.1969
Electronic spatial extent r2 (Bohr^2): 1141.2229
Zero-point vibrational energy (Hartree): 0.111828
Internal energy at 0 K (Hartree): -420.573288
Internal energy at 298.15 K (Hartree): -420.565549
Enthalpy at 298.15 K (Hartree): -420.564605
Free energy at 298.15 K (Hartree): -420.605528
Heat capacity at 298.15 K (cal/mol K): 29.898
Atomization energy at 0 K (kcal/mol): -1578.2403557921
Atomization energy at 298.15 K (kcal/mol): -1586.7167473641
Atomization enthalpy at 298.15 K (kcal/mol): -1595.013671362
Atomization free energy at 298.15 K (kcal/mol): -1475.702247647