Molecule SMILES: CC12CC(C)(O)CC1O2
Rotational constants A, B, C (GHz): 3.05702, 1.30722, 1.21793
Dipole moment mu (Debye): 2.7942
Isotropic polarizability alpha (Bohr^3): 77.76
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.084
HOMO-LUMO gap (Hartree): 0.3355
Electronic spatial extent r2 (Bohr^2): 1149.0421
Zero-point vibrational energy (Hartree): 0.181655
Internal energy at 0 K (Hartree): -424.241686
Internal energy at 298.15 K (Hartree): -424.232937
Enthalpy at 298.15 K (Hartree): -424.231993
Free energy at 298.15 K (Hartree): -424.274186
Heat capacity at 298.15 K (cal/mol K): 35.274
Atomization energy at 0 K (kcal/mol): -1996.6382566321
Atomization energy at 298.15 K (kcal/mol): -2009.8121805781
Atomization enthalpy at 298.15 K (kcal/mol): -2021.667080606
Atomization free energy at 298.15 K (kcal/mol): -1854.150415511