Molecule SMILES: OC(C#C)C1OC2CC12
Rotational constants A, B, C (GHz): 3.92996, 1.13103, 1.03632
Dipole moment mu (Debye): 2.0653
Isotropic polarizability alpha (Bohr^3): 73.62
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0354
HOMO-LUMO gap (Hartree): 0.284
Electronic spatial extent r2 (Bohr^2): 1175.5952
Zero-point vibrational energy (Hartree): 0.134412
Internal energy at 0 K (Hartree): -421.73295
Internal energy at 298.15 K (Hartree): -421.724624
Enthalpy at 298.15 K (Hartree): -421.72368
Free energy at 298.15 K (Hartree): -421.766055
Heat capacity at 298.15 K (cal/mol K): 31.948
Atomization energy at 0 K (kcal/mol): -1678.0870778361
Atomization energy at 298.15 K (kcal/mol): -1687.9722271131
Atomization enthalpy at 298.15 K (kcal/mol): -1697.455143121
Atomization free energy at 298.15 K (kcal/mol): -1562.720803204