Molecule SMILES: O=CC12CC(C1)(O2)C#C
Rotational constants A, B, C (GHz): 5.91386, 0.94817, 0.93835
Dipole moment mu (Debye): 2.3243
Isotropic polarizability alpha (Bohr^3): 74.9
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): -0.0474
HOMO-LUMO gap (Hartree): 0.209
Electronic spatial extent r2 (Bohr^2): 1230.4464
Zero-point vibrational energy (Hartree): 0.109293
Internal energy at 0 K (Hartree): -420.524507
Internal energy at 298.15 K (Hartree): -420.516219
Enthalpy at 298.15 K (Hartree): -420.515275
Free energy at 298.15 K (Hartree): -420.55812
Heat capacity at 298.15 K (cal/mol K): 30.521
Atomization energy at 0 K (kcal/mol): -1547.6298392631
Atomization energy at 298.15 K (kcal/mol): -1555.761728394
Atomization enthalpy at 298.15 K (kcal/mol): -1564.058652392
Atomization free energy at 298.15 K (kcal/mol): -1445.953300975