Molecule SMILES: CC12CC(O)C1CC=C2
Rotational constants A, B, C (GHz): 2.26606, 1.80096, 1.34258
Dipole moment mu (Debye): 1.5663
Isotropic polarizability alpha (Bohr^3): 82.78
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.2581
Electronic spatial extent r2 (Bohr^2): 1056.8489
Zero-point vibrational energy (Hartree): 0.183417
Internal energy at 0 K (Hartree): -387.09555
Internal energy at 298.15 K (Hartree): -387.087249
Enthalpy at 298.15 K (Hartree): -387.086305
Free energy at 298.15 K (Hartree): -387.127938
Heat capacity at 298.15 K (cal/mol K): 33.507
Atomization energy at 0 K (kcal/mol): -2041.6124541711
Atomization energy at 298.15 K (kcal/mol): -2055.068129658
Atomization enthalpy at 298.15 K (kcal/mol): -2066.923029686
Atomization free energy at 298.15 K (kcal/mol): -1899.310355714