Molecule SMILES: CC#CC1CC2OC12C
Rotational constants A, B, C (GHz): 3.02114, 0.98321, 0.87518
Dipole moment mu (Debye): 1.5668
Isotropic polarizability alpha (Bohr^3): 85.33
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0524
HOMO-LUMO gap (Hartree): 0.2856
Electronic spatial extent r2 (Bohr^2): 1432.5061
Zero-point vibrational energy (Hartree): 0.156717
Internal energy at 0 K (Hartree): -385.837271
Internal energy at 298.15 K (Hartree): -385.827603
Enthalpy at 298.15 K (Hartree): -385.826659
Free energy at 298.15 K (Hartree): -385.873749
Heat capacity at 298.15 K (cal/mol K): 34.462
Atomization energy at 0 K (kcal/mol): -1879.8826770741
Atomization energy at 298.15 K (kcal/mol): -1890.7034422701
Atomization enthalpy at 298.15 K (kcal/mol): -1901.372350288
Atomization free energy at 298.15 K (kcal/mol): -1753.518052199