Molecule SMILES: CC1C2CC1(C#C)C2O
Rotational constants A, B, C (GHz): 1.92658, 1.65211, 1.20865
Dipole moment mu (Debye): 1.6772
Isotropic polarizability alpha (Bohr^3): 83.36
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0413
HOMO-LUMO gap (Hartree): 0.2844
Electronic spatial extent r2 (Bohr^2): 1134.416
Zero-point vibrational energy (Hartree): 0.157792
Internal energy at 0 K (Hartree): -385.806117
Internal energy at 298.15 K (Hartree): -385.79723
Enthalpy at 298.15 K (Hartree): -385.796285
Free energy at 298.15 K (Hartree): -385.839203
Heat capacity at 298.15 K (cal/mol K): 34.648
Atomization energy at 0 K (kcal/mol): -1860.333261688
Atomization energy at 298.15 K (kcal/mol): -1871.6441114131
Atomization enthalpy at 298.15 K (kcal/mol): -1882.312391922
Atomization free energy at 298.15 K (kcal/mol): -1731.8401262851