Molecule SMILES: CC12CC(C1)C(O)CO2
Rotational constants A, B, C (GHz): 3.04768, 1.42195, 1.26738
Dipole moment mu (Debye): 1.547
Isotropic polarizability alpha (Bohr^3): 77.61
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0702
HOMO-LUMO gap (Hartree): 0.3059
Electronic spatial extent r2 (Bohr^2): 1091.076
Zero-point vibrational energy (Hartree): 0.18317
Internal energy at 0 K (Hartree): -424.217167
Internal energy at 298.15 K (Hartree): -424.208823
Enthalpy at 298.15 K (Hartree): -424.207879
Free energy at 298.15 K (Hartree): -424.249427
Heat capacity at 298.15 K (cal/mol K): 33.732
Atomization energy at 0 K (kcal/mol): -1981.2523634611
Atomization energy at 298.15 K (kcal/mol): -1994.6804285521
Atomization enthalpy at 298.15 K (kcal/mol): -2006.53532858
Atomization free energy at 298.15 K (kcal/mol): -1838.6139201801