Molecule SMILES: CC12CC(O1)C2CC#C
Rotational constants A, B, C (GHz): 3.56459, 1.05282, 0.94043
Dipole moment mu (Debye): 1.8847
Isotropic polarizability alpha (Bohr^3): 82.01
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.057
HOMO-LUMO gap (Hartree): 0.2936
Electronic spatial extent r2 (Bohr^2): 1301.5235
Zero-point vibrational energy (Hartree): 0.156826
Internal energy at 0 K (Hartree): -385.796221
Internal energy at 298.15 K (Hartree): -385.787355
Enthalpy at 298.15 K (Hartree): -385.786411
Free energy at 298.15 K (Hartree): -385.829921
Heat capacity at 298.15 K (cal/mol K): 33.959
Atomization energy at 0 K (kcal/mol): -1854.1234326241
Atomization energy at 298.15 K (kcal/mol): -1865.447460038
Atomization enthalpy at 298.15 K (kcal/mol): -1876.116368056
Atomization free energy at 298.15 K (kcal/mol): -1726.0155877471