Molecule SMILES: CC12CC(CO1)C=CC2
Rotational constants A, B, C (GHz): 2.54806, 1.85986, 1.46389
Dipole moment mu (Debye): 1.3001
Isotropic polarizability alpha (Bohr^3): 82.36
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.2568
Electronic spatial extent r2 (Bohr^2): 1000.474
Zero-point vibrational energy (Hartree): 0.184938
Internal energy at 0 K (Hartree): -387.119428
Internal energy at 298.15 K (Hartree): -387.111831
Enthalpy at 298.15 K (Hartree): -387.110887
Free energy at 298.15 K (Hartree): -387.150826
Heat capacity at 298.15 K (cal/mol K): 31.615
Atomization energy at 0 K (kcal/mol): -2056.5961140731
Atomization energy at 298.15 K (kcal/mol): -2070.4935558961
Atomization enthalpy at 298.15 K (kcal/mol): -2082.348455924
Atomization free energy at 298.15 K (kcal/mol): -1913.6727817061