Molecule SMILES: OC1(CC2OC2C1)C#C
Rotational constants A, B, C (GHz): 3.55734, 1.2357, 1.21425
Dipole moment mu (Debye): 2.5814
Isotropic polarizability alpha (Bohr^3): 73.22
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): 0.0353
HOMO-LUMO gap (Hartree): 0.2917
Electronic spatial extent r2 (Bohr^2): 1077.7227
Zero-point vibrational energy (Hartree): 0.134405
Internal energy at 0 K (Hartree): -421.777233
Internal energy at 298.15 K (Hartree): -421.768982
Enthalpy at 298.15 K (Hartree): -421.768038
Free energy at 298.15 K (Hartree): -421.80974
Heat capacity at 298.15 K (cal/mol K): 32.178
Atomization energy at 0 K (kcal/mol): -1705.8750588831
Atomization energy at 298.15 K (kcal/mol): -1715.8072713351
Atomization enthalpy at 298.15 K (kcal/mol): -1725.290187343
Atomization free energy at 298.15 K (kcal/mol): -1590.133533869