Molecule SMILES: CC1(C#C)C2OC1C=C2
Rotational constants A, B, C (GHz): 2.62417, 1.83838, 1.35061
Dipole moment mu (Debye): 1.3056
Isotropic polarizability alpha (Bohr^3): 77.47
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): -0.0064
HOMO-LUMO gap (Hartree): 0.2314
Electronic spatial extent r2 (Bohr^2): 975.2183
Zero-point vibrational energy (Hartree): 0.134358
Internal energy at 0 K (Hartree): -384.603466
Internal energy at 298.15 K (Hartree): -384.595624
Enthalpy at 298.15 K (Hartree): -384.59468
Free energy at 298.15 K (Hartree): -384.635244
Heat capacity at 298.15 K (cal/mol K): 31.529
Atomization energy at 0 K (kcal/mol): -1733.5105552431
Atomization energy at 298.15 K (kcal/mol): -1743.7000463851
Atomization enthalpy at 298.15 K (kcal/mol): -1753.182962393
Atomization free energy at 298.15 K (kcal/mol): -1617.5675998401