Molecule SMILES: CC1C2(O)CC1(C2)C#C
Rotational constants A, B, C (GHz): 2.96493, 1.2934, 1.06417
Dipole moment mu (Debye): 1.0869
Isotropic polarizability alpha (Bohr^3): 83.7
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0457
HOMO-LUMO gap (Hartree): 0.2945
Electronic spatial extent r2 (Bohr^2): 1175.8658
Zero-point vibrational energy (Hartree): 0.1575
Internal energy at 0 K (Hartree): -385.813561
Internal energy at 298.15 K (Hartree): -385.804641
Enthalpy at 298.15 K (Hartree): -385.803697
Free energy at 298.15 K (Hartree): -385.846578
Heat capacity at 298.15 K (cal/mol K): 35.002
Atomization energy at 0 K (kcal/mol): -1865.004438684
Atomization energy at 298.15 K (kcal/mol): -1876.294580612
Atomization enthalpy at 298.15 K (kcal/mol): -1886.96348863
Atomization free energy at 298.15 K (kcal/mol): -1736.46800516