Molecule SMILES: CC12CC(O)C1=CCC2
Rotational constants A, B, C (GHz): 2.70868, 1.4474, 1.19681
Dipole moment mu (Debye): 1.695
Isotropic polarizability alpha (Bohr^3): 84.89
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): -0.0011
HOMO-LUMO gap (Hartree): 0.231
Electronic spatial extent r2 (Bohr^2): 1132.2955
Zero-point vibrational energy (Hartree): 0.182412
Internal energy at 0 K (Hartree): -387.072229
Internal energy at 298.15 K (Hartree): -387.063351
Enthalpy at 298.15 K (Hartree): -387.062406
Free energy at 298.15 K (Hartree): -387.105443
Heat capacity at 298.15 K (cal/mol K): 34.485
Atomization energy at 0 K (kcal/mol): -2026.978316782
Atomization energy at 298.15 K (kcal/mol): -2040.0719195761
Atomization enthalpy at 298.15 K (kcal/mol): -2051.926192095
Atomization free energy at 298.15 K (kcal/mol): -1885.194540759