Molecule SMILES: CC#CC12CC(CC1)O2
Rotational constants A, B, C (GHz): 4.5505, 0.91444, 0.8689
Dipole moment mu (Debye): 1.6538
Isotropic polarizability alpha (Bohr^3): 85.69
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0305
HOMO-LUMO gap (Hartree): 0.2694
Electronic spatial extent r2 (Bohr^2): 1420.6224
Zero-point vibrational energy (Hartree): 0.159434
Internal energy at 0 K (Hartree): -385.851283
Internal energy at 298.15 K (Hartree): -385.842716
Enthalpy at 298.15 K (Hartree): -385.841772
Free energy at 298.15 K (Hartree): -385.886227
Heat capacity at 298.15 K (cal/mol K): 31.963
Atomization energy at 0 K (kcal/mol): -1888.6753331821
Atomization energy at 298.15 K (kcal/mol): -1900.1869857871
Atomization enthalpy at 298.15 K (kcal/mol): -1910.855893805
Atomization free energy at 298.15 K (kcal/mol): -1761.3481095011