Molecule SMILES: C#CC12COC(C1)C=C2
Rotational constants A, B, C (GHz): 3.50574, 1.45553, 1.31557
Dipole moment mu (Debye): 1.0829
Isotropic polarizability alpha (Bohr^3): 78.34
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0013
HOMO-LUMO gap (Hartree): 0.2454
Electronic spatial extent r2 (Bohr^2): 998.7959
Zero-point vibrational energy (Hartree): 0.137001
Internal energy at 0 K (Hartree): -384.650667
Internal energy at 298.15 K (Hartree): -384.643517
Enthalpy at 298.15 K (Hartree): -384.642573
Free energy at 298.15 K (Hartree): -384.681865
Heat capacity at 298.15 K (cal/mol K): 29.472
Atomization energy at 0 K (kcal/mol): -1763.129607552
Atomization energy at 298.15 K (kcal/mol): -1773.753334922
Atomization enthalpy at 298.15 K (kcal/mol): -1783.23625093
Atomization free energy at 298.15 K (kcal/mol): -1646.8226969291