Molecule SMILES: CC12COC1C2(C)C#C
Rotational constants A, B, C (GHz): 2.56423, 1.50049, 1.18647
Dipole moment mu (Debye): 1.4547
Isotropic polarizability alpha (Bohr^3): 82.64
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0401
HOMO-LUMO gap (Hartree): 0.2673
Electronic spatial extent r2 (Bohr^2): 1113.2918
Zero-point vibrational energy (Hartree): 0.156455
Internal energy at 0 K (Hartree): -385.817783
Internal energy at 298.15 K (Hartree): -385.808533
Enthalpy at 298.15 K (Hartree): -385.807588
Free energy at 298.15 K (Hartree): -385.851075
Heat capacity at 298.15 K (cal/mol K): 35.29
Atomization energy at 0 K (kcal/mol): -1867.6537816821
Atomization energy at 298.15 K (kcal/mol): -1878.73684564
Atomization enthalpy at 298.15 K (kcal/mol): -1889.405126149
Atomization free energy at 298.15 K (kcal/mol): -1739.289913133