Molecule SMILES: OC1(CC2OC12)C#C
Rotational constants A, B, C (GHz): 4.00495, 1.74507, 1.55368
Dipole moment mu (Debye): 2.8701
Isotropic polarizability alpha (Bohr^3): 63.06
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0212
HOMO-LUMO gap (Hartree): 0.2726
Electronic spatial extent r2 (Bohr^2): 833.7265
Zero-point vibrational energy (Hartree): 0.104564
Internal energy at 0 K (Hartree): -382.451861
Internal energy at 298.15 K (Hartree): -382.444417
Enthalpy at 298.15 K (Hartree): -382.443472
Free energy at 298.15 K (Hartree): -382.483251
Heat capacity at 298.15 K (cal/mol K): 28.25
Atomization energy at 0 K (kcal/mol): -1405.8918713971
Atomization energy at 298.15 K (kcal/mol): -1413.664197871
Atomization enthalpy at 298.15 K (kcal/mol): -1421.368125864
Atomization free energy at 298.15 K (kcal/mol): -1311.9474990071