Molecule SMILES: CC12CC1C(C)(O)CO2
Rotational constants A, B, C (GHz): 2.82783, 1.34964, 1.27315
Dipole moment mu (Debye): 1.2805
Isotropic polarizability alpha (Bohr^3): 77.85
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0688
HOMO-LUMO gap (Hartree): 0.2961
Electronic spatial extent r2 (Bohr^2): 1128.6062
Zero-point vibrational energy (Hartree): 0.181035
Internal energy at 0 K (Hartree): -424.22223
Internal energy at 298.15 K (Hartree): -424.213096
Enthalpy at 298.15 K (Hartree): -424.212152
Free energy at 298.15 K (Hartree): -424.25524
Heat capacity at 298.15 K (cal/mol K): 36.038
Atomization energy at 0 K (kcal/mol): -1984.4294415281
Atomization energy at 298.15 K (kcal/mol): -1997.3617745091
Atomization enthalpy at 298.15 K (kcal/mol): -2009.216674537
Atomization free energy at 298.15 K (kcal/mol): -1842.2616299971