Molecule SMILES: CC12CC(O)CCC1O2
Rotational constants A, B, C (GHz): 2.58708, 1.40873, 1.04498
Dipole moment mu (Debye): 2.4395
Isotropic polarizability alpha (Bohr^3): 77.95
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): 0.0743
HOMO-LUMO gap (Hartree): 0.3311
Electronic spatial extent r2 (Bohr^2): 1203.6169
Zero-point vibrational energy (Hartree): 0.182879
Internal energy at 0 K (Hartree): -424.234459
Internal energy at 298.15 K (Hartree): -424.225754
Enthalpy at 298.15 K (Hartree): -424.22481
Free energy at 298.15 K (Hartree): -424.267309
Heat capacity at 298.15 K (cal/mol K): 34.359
Atomization energy at 0 K (kcal/mol): -1992.1032490891
Atomization energy at 298.15 K (kcal/mol): -2005.304783431
Atomization enthalpy at 298.15 K (kcal/mol): -2017.159683459
Atomization free energy at 298.15 K (kcal/mol): -1849.835036118