Molecule SMILES: CC12CC1CC(O)CO2
Rotational constants A, B, C (GHz): 3.21446, 1.23941, 1.06172
Dipole moment mu (Debye): 0.5595
Isotropic polarizability alpha (Bohr^3): 78
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): 0.0713
HOMO-LUMO gap (Hartree): 0.2953
Electronic spatial extent r2 (Bohr^2): 1207.9056
Zero-point vibrational energy (Hartree): 0.182834
Internal energy at 0 K (Hartree): -424.216389
Internal energy at 298.15 K (Hartree): -424.207688
Enthalpy at 298.15 K (Hartree): -424.206744
Free energy at 298.15 K (Hartree): -424.249193
Heat capacity at 298.15 K (cal/mol K): 34.536
Atomization energy at 0 K (kcal/mol): -1980.7641614591
Atomization energy at 298.15 K (kcal/mol): -1993.9682058371
Atomization enthalpy at 298.15 K (kcal/mol): -2005.8231058651
Atomization free energy at 298.15 K (kcal/mol): -1838.4670830741