Molecule SMILES: OC1(CC2OCC12)C#C
Rotational constants A, B, C (GHz): 3.46109, 1.2705, 1.17299
Dipole moment mu (Debye): 2.2091
Isotropic polarizability alpha (Bohr^3): 73.92
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.2651
Electronic spatial extent r2 (Bohr^2): 1086.6722
Zero-point vibrational energy (Hartree): 0.134113
Internal energy at 0 K (Hartree): -421.746174
Internal energy at 298.15 K (Hartree): -421.737798
Enthalpy at 298.15 K (Hartree): -421.736854
Free energy at 298.15 K (Hartree): -421.779163
Heat capacity at 298.15 K (cal/mol K): 32.06
Atomization energy at 0 K (kcal/mol): -1686.3852568521
Atomization energy at 298.15 K (kcal/mol): -1696.239030679
Atomization enthalpy at 298.15 K (kcal/mol): -1705.721946687
Atomization free energy at 298.15 K (kcal/mol): -1570.946191176