Molecule SMILES: CC12CC(C1)C2(O)C#C
Rotational constants A, B, C (GHz): 2.38885, 1.48947, 1.44466
Dipole moment mu (Debye): 0.8931
Isotropic polarizability alpha (Bohr^3): 82.32
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0369
HOMO-LUMO gap (Hartree): 0.2866
Electronic spatial extent r2 (Bohr^2): 1056.3319
Zero-point vibrational energy (Hartree): 0.157232
Internal energy at 0 K (Hartree): -385.80957
Internal energy at 298.15 K (Hartree): -385.800701
Enthalpy at 298.15 K (Hartree): -385.799756
Free energy at 298.15 K (Hartree): -385.84236
Heat capacity at 298.15 K (cal/mol K): 34.948
Atomization energy at 0 K (kcal/mol): -1862.5000502651
Atomization energy at 298.15 K (kcal/mol): -1873.8221951521
Atomization enthalpy at 298.15 K (kcal/mol): -1884.490475661
Atomization free energy at 298.15 K (kcal/mol): -1733.8211721981