Molecule SMILES: CC1C2C(OC12C)C#C
Rotational constants A, B, C (GHz): 2.80869, 1.27563, 1.04036
Dipole moment mu (Debye): 1.6689
Isotropic polarizability alpha (Bohr^3): 82.5
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.2622
Electronic spatial extent r2 (Bohr^2): 1221.8373
Zero-point vibrational energy (Hartree): 0.156467
Internal energy at 0 K (Hartree): -385.820014
Internal energy at 298.15 K (Hartree): -385.810757
Enthalpy at 298.15 K (Hartree): -385.809813
Free energy at 298.15 K (Hartree): -385.853675
Heat capacity at 298.15 K (cal/mol K): 34.971
Atomization energy at 0 K (kcal/mol): -1869.0537542611
Atomization energy at 298.15 K (kcal/mol): -1880.1324256561
Atomization enthalpy at 298.15 K (kcal/mol): -1890.801333674
Atomization free energy at 298.15 K (kcal/mol): -1740.9214365331