Molecule SMILES: CC12COC1C(C2)C#C
Rotational constants A, B, C (GHz): 2.98697, 1.25259, 1.0626
Dipole moment mu (Debye): 1.8824
Isotropic polarizability alpha (Bohr^3): 81.58
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0411
HOMO-LUMO gap (Hartree): 0.2819
Electronic spatial extent r2 (Bohr^2): 1193.3842
Zero-point vibrational energy (Hartree): 0.157826
Internal energy at 0 K (Hartree): -385.8259
Internal energy at 298.15 K (Hartree): -385.817214
Enthalpy at 298.15 K (Hartree): -385.816269
Free energy at 298.15 K (Hartree): -385.859399
Heat capacity at 298.15 K (cal/mol K): 33.246
Atomization energy at 0 K (kcal/mol): -1872.747272235
Atomization energy at 298.15 K (kcal/mol): -1884.184251269
Atomization enthalpy at 298.15 K (kcal/mol): -1894.852531778
Atomization free energy at 298.15 K (kcal/mol): -1744.513298049