Molecule SMILES: CC12CC(C#C)C1O2
Rotational constants A, B, C (GHz): 5.87841, 1.36042, 1.25995
Dipole moment mu (Debye): 2.1884
Isotropic polarizability alpha (Bohr^3): 71.39
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0464
HOMO-LUMO gap (Hartree): 0.2916
Electronic spatial extent r2 (Bohr^2): 987.3282
Zero-point vibrational energy (Hartree): 0.128398
Internal energy at 0 K (Hartree): -346.536901
Internal energy at 298.15 K (Hartree): -346.529134
Enthalpy at 298.15 K (Hartree): -346.52819
Free energy at 298.15 K (Hartree): -346.568704
Heat capacity at 298.15 K (cal/mol K): 29.431
Atomization energy at 0 K (kcal/mol): -1595.5884696061
Atomization energy at 298.15 K (kcal/mol): -1604.9358436701
Atomization enthalpy at 298.15 K (kcal/mol): -1613.826391182
Atomization free energy at 298.15 K (kcal/mol): -1488.7883203331