Molecule SMILES: CC1CC2(O)C(C#C)C12
Rotational constants A, B, C (GHz): 2.0411, 1.66463, 1.12468
Dipole moment mu (Debye): 0.7117
Isotropic polarizability alpha (Bohr^3): 81.99
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0468
HOMO-LUMO gap (Hartree): 0.2799
Electronic spatial extent r2 (Bohr^2): 1145.561
Zero-point vibrational energy (Hartree): 0.157205
Internal energy at 0 K (Hartree): -385.825493
Internal energy at 298.15 K (Hartree): -385.816402
Enthalpy at 298.15 K (Hartree): -385.815458
Free energy at 298.15 K (Hartree): -385.858634
Heat capacity at 298.15 K (cal/mol K): 35.323
Atomization energy at 0 K (kcal/mol): -1872.491876072
Atomization energy at 298.15 K (kcal/mol): -1883.674713961
Atomization enthalpy at 298.15 K (kcal/mol): -1894.343621979
Atomization free energy at 298.15 K (kcal/mol): -1744.033253664