Molecule SMILES: CC1C2C(C#C)C2C1O
Rotational constants A, B, C (GHz): 2.08749, 1.57152, 1.49362
Dipole moment mu (Debye): 1.7531
Isotropic polarizability alpha (Bohr^3): 80.89
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.0346
HOMO-LUMO gap (Hartree): 0.2848
Electronic spatial extent r2 (Bohr^2): 1048.1898
Zero-point vibrational energy (Hartree): 0.158232
Internal energy at 0 K (Hartree): -385.825766
Internal energy at 298.15 K (Hartree): -385.816966
Enthalpy at 298.15 K (Hartree): -385.816022
Free energy at 298.15 K (Hartree): -385.858628
Heat capacity at 298.15 K (cal/mol K): 34.36
Atomization energy at 0 K (kcal/mol): -1872.6631860291
Atomization energy at 298.15 K (kcal/mol): -1884.0286290371
Atomization enthalpy at 298.15 K (kcal/mol): -1894.697537055
Atomization free energy at 298.15 K (kcal/mol): -1744.0294886101