Molecule SMILES: OC12CC(OC1)C21CC1
Rotational constants A, B, C (GHz): 2.33923, 1.85581, 1.49781
Dipole moment mu (Debye): 1.3075
Isotropic polarizability alpha (Bohr^3): 75.21
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0593
HOMO-LUMO gap (Hartree): 0.2966
Electronic spatial extent r2 (Bohr^2): 974.703
Zero-point vibrational energy (Hartree): 0.159621
Internal energy at 0 K (Hartree): -422.980051
Internal energy at 298.15 K (Hartree): -422.972292
Enthalpy at 298.15 K (Hartree): -422.971348
Free energy at 298.15 K (Hartree): -423.011758
Heat capacity at 298.15 K (cal/mol K): 31.443
Atomization energy at 0 K (kcal/mol): -1832.8025593311
Atomization energy at 298.15 K (kcal/mol): -1844.820611699
Atomization enthalpy at 298.15 K (kcal/mol): -1855.489519717
Atomization free energy at 298.15 K (kcal/mol): -1703.188065345