Molecule SMILES: CC12CC(CC#C)(C1)O2
Rotational constants A, B, C (GHz): 4.5795, 0.96526, 0.92266
Dipole moment mu (Debye): 1.4654
Isotropic polarizability alpha (Bohr^3): 81.69
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0482
HOMO-LUMO gap (Hartree): 0.2823
Electronic spatial extent r2 (Bohr^2): 1328.9185
Zero-point vibrational energy (Hartree): 0.15645
Internal energy at 0 K (Hartree): -385.802276
Internal energy at 298.15 K (Hartree): -385.793292
Enthalpy at 298.15 K (Hartree): -385.792347
Free energy at 298.15 K (Hartree): -385.836043
Heat capacity at 298.15 K (cal/mol K): 34.438
Atomization energy at 0 K (kcal/mol): -1857.9229996191
Atomization energy at 298.15 K (kcal/mol): -1869.1729809711
Atomization enthalpy at 298.15 K (kcal/mol): -1879.84126148
Atomization free energy at 298.15 K (kcal/mol): -1729.8571978451