Molecule SMILES: CC12CC1(O)CO2
Rotational constants A, B, C (GHz): 3.67706, 2.8532, 2.21604
Dipole moment mu (Debye): 2.025
Isotropic polarizability alpha (Bohr^3): 57.49
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): 0.0729
HOMO-LUMO gap (Hartree): 0.2989
Electronic spatial extent r2 (Bohr^2): 662.1094
Zero-point vibrational energy (Hartree): 0.123614
Internal energy at 0 K (Hartree): -345.608535
Internal energy at 298.15 K (Hartree): -345.601588
Enthalpy at 298.15 K (Hartree): -345.600644
Free energy at 298.15 K (Hartree): -345.638911
Heat capacity at 298.15 K (cal/mol K): 26.24
Atomization energy at 0 K (kcal/mol): -1407.7116474971
Atomization energy at 298.15 K (kcal/mol): -1416.683771179
Atomization enthalpy at 298.15 K (kcal/mol): -1424.981950195
Atomization free energy at 298.15 K (kcal/mol): -1308.8871376141