Molecule SMILES: O=CC1(C#C)C2COC12
Rotational constants A, B, C (GHz): 2.79368, 1.53188, 1.15155
Dipole moment mu (Debye): 3.0293
Isotropic polarizability alpha (Bohr^3): 73.77
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.0322
HOMO-LUMO gap (Hartree): 0.2066
Electronic spatial extent r2 (Bohr^2): 1044.958
Zero-point vibrational energy (Hartree): 0.110017
Internal energy at 0 K (Hartree): -420.545755
Internal energy at 298.15 K (Hartree): -420.537633
Enthalpy at 298.15 K (Hartree): -420.536689
Free energy at 298.15 K (Hartree): -420.578385
Heat capacity at 298.15 K (cal/mol K): 30.339
Atomization energy at 0 K (kcal/mol): -1560.9631504951
Atomization energy at 298.15 K (kcal/mol): -1569.1992061201
Atomization enthalpy at 298.15 K (kcal/mol): -1577.496130118
Atomization free energy at 298.15 K (kcal/mol): -1458.6697708601