Molecule SMILES: CC1C2OCOC12C#C
Rotational constants A, B, C (GHz): 2.56173, 1.54223, 1.23068
Dipole moment mu (Debye): 0.8503
Isotropic polarizability alpha (Bohr^3): 75.43
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.2652
Electronic spatial extent r2 (Bohr^2): 1065.6863
Zero-point vibrational energy (Hartree): 0.134304
Internal energy at 0 K (Hartree): -421.766694
Internal energy at 298.15 K (Hartree): -421.758215
Enthalpy at 298.15 K (Hartree): -421.757271
Free energy at 298.15 K (Hartree): -421.799723
Heat capacity at 298.15 K (cal/mol K): 31.764
Atomization energy at 0 K (kcal/mol): -1699.261741532
Atomization energy at 298.15 K (kcal/mol): -1709.050881932
Atomization enthalpy at 298.15 K (kcal/mol): -1718.53379794
Atomization free energy at 298.15 K (kcal/mol): -1583.847776216