Molecule SMILES: CC12CC(O1)(C#C)C2=O
Rotational constants A, B, C (GHz): 3.1979, 1.32456, 1.09619
Dipole moment mu (Debye): 2.6658
Isotropic polarizability alpha (Bohr^3): 75.51
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.0169
HOMO-LUMO gap (Hartree): 0.2313
Electronic spatial extent r2 (Bohr^2): 1110.9462
Zero-point vibrational energy (Hartree): 0.108948
Internal energy at 0 K (Hartree): -420.54288
Internal energy at 298.15 K (Hartree): -420.534363
Enthalpy at 298.15 K (Hartree): -420.533419
Free energy at 298.15 K (Hartree): -420.575818
Heat capacity at 298.15 K (cal/mol K): 31.714
Atomization energy at 0 K (kcal/mol): -1559.1590621201
Atomization energy at 298.15 K (kcal/mol): -1567.14725169
Atomization enthalpy at 298.15 K (kcal/mol): -1575.444175688
Atomization free energy at 298.15 K (kcal/mol): -1457.0589552571