Molecule SMILES: CC12COC1(C)C2C#C
Rotational constants A, B, C (GHz): 2.47469, 1.43639, 1.19527
Dipole moment mu (Debye): 1.5065
Isotropic polarizability alpha (Bohr^3): 83.34
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): 0.0424
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 1131.2058
Zero-point vibrational energy (Hartree): 0.156179
Internal energy at 0 K (Hartree): -385.826488
Internal energy at 298.15 K (Hartree): -385.817121
Enthalpy at 298.15 K (Hartree): -385.816176
Free energy at 298.15 K (Hartree): -385.859974
Heat capacity at 298.15 K (cal/mol K): 35.481
Atomization energy at 0 K (kcal/mol): -1873.116247527
Atomization energy at 298.15 K (kcal/mol): -1884.125892932
Atomization enthalpy at 298.15 K (kcal/mol): -1894.794173441
Atomization free energy at 298.15 K (kcal/mol): -1744.874115724