Molecule SMILES: CC12CC=CC1(C)CO2
Rotational constants A, B, C (GHz): 2.00796, 1.93265, 1.56497
Dipole moment mu (Debye): 1.5855
Isotropic polarizability alpha (Bohr^3): 82.68
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0218
HOMO-LUMO gap (Hartree): 0.2598
Electronic spatial extent r2 (Bohr^2): 1023.3342
Zero-point vibrational energy (Hartree): 0.182249
Internal energy at 0 K (Hartree): -387.09822
Internal energy at 298.15 K (Hartree): -387.089677
Enthalpy at 298.15 K (Hartree): -387.088732
Free energy at 298.15 K (Hartree): -387.130643
Heat capacity at 298.15 K (cal/mol K): 33.944
Atomization energy at 0 K (kcal/mol): -2043.2879032011
Atomization energy at 298.15 K (kcal/mol): -2056.5917215101
Atomization enthalpy at 298.15 K (kcal/mol): -2068.445994029
Atomization free energy at 298.15 K (kcal/mol): -1901.0077675591