Molecule SMILES: O=C(C#C)C1CC2OC12
Rotational constants A, B, C (GHz): 2.7016, 1.43917, 1.17354
Dipole moment mu (Debye): 2.9728
Isotropic polarizability alpha (Bohr^3): 71.28
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): -0.0601
HOMO-LUMO gap (Hartree): 0.1942
Electronic spatial extent r2 (Bohr^2): 1058.281
Zero-point vibrational energy (Hartree): 0.110448
Internal energy at 0 K (Hartree): -420.553659
Internal energy at 298.15 K (Hartree): -420.545541
Enthalpy at 298.15 K (Hartree): -420.544597
Free energy at 298.15 K (Hartree): -420.587281
Heat capacity at 298.15 K (cal/mol K): 29.694
Atomization energy at 0 K (kcal/mol): -1565.9229816311
Atomization energy at 298.15 K (kcal/mol): -1574.1615472921
Atomization enthalpy at 298.15 K (kcal/mol): -1582.45847129
Atomization free energy at 298.15 K (kcal/mol): -1464.252090924