Molecule SMILES: CC#CC12CC1C(C)O2
Rotational constants A, B, C (GHz): 5.14048, 0.80341, 0.75281
Dipole moment mu (Debye): 1.662
Isotropic polarizability alpha (Bohr^3): 88.62
HOMO energy (Hartree): -0.218
LUMO energy (Hartree): 0.0288
HOMO-LUMO gap (Hartree): 0.2468
Electronic spatial extent r2 (Bohr^2): 1587.7206
Zero-point vibrational energy (Hartree): 0.156906
Internal energy at 0 K (Hartree): -385.831733
Internal energy at 298.15 K (Hartree): -385.822216
Enthalpy at 298.15 K (Hartree): -385.821271
Free energy at 298.15 K (Hartree): -385.867316
Heat capacity at 298.15 K (cal/mol K): 34.424
Atomization energy at 0 K (kcal/mol): -1876.407532232
Atomization energy at 298.15 K (kcal/mol): -1887.3230512871
Atomization enthalpy at 298.15 K (kcal/mol): -1897.991331796
Atomization free energy at 298.15 K (kcal/mol): -1749.4812868021