Molecule SMILES: CC12C(CC1O)C2C#C
Rotational constants A, B, C (GHz): 2.53135, 1.35722, 1.16873
Dipole moment mu (Debye): 0.8105
Isotropic polarizability alpha (Bohr^3): 82.36
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0488
HOMO-LUMO gap (Hartree): 0.2902
Electronic spatial extent r2 (Bohr^2): 1148.0927
Zero-point vibrational energy (Hartree): 0.157247
Internal energy at 0 K (Hartree): -385.828783
Internal energy at 298.15 K (Hartree): -385.819639
Enthalpy at 298.15 K (Hartree): -385.818695
Free energy at 298.15 K (Hartree): -385.86208
Heat capacity at 298.15 K (cal/mol K): 35.202
Atomization energy at 0 K (kcal/mol): -1874.556380682
Atomization energy at 298.15 K (kcal/mol): -1885.7059605941
Atomization enthalpy at 298.15 K (kcal/mol): -1896.374868612
Atomization free energy at 298.15 K (kcal/mol): -1746.1956496781