Molecule SMILES: OC12CC(O)(C1)C1CC21
Rotational constants A, B, C (GHz): 2.56218, 1.77634, 1.32643
Dipole moment mu (Debye): 1.8926
Isotropic polarizability alpha (Bohr^3): 74.0
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.073
HOMO-LUMO gap (Hartree): 0.3149
Electronic spatial extent r2 (Bohr^2): 999.7825
Zero-point vibrational energy (Hartree): 0.159704
Internal energy at 0 K (Hartree): -422.982557
Internal energy at 298.15 K (Hartree): -422.974961
Enthalpy at 298.15 K (Hartree): -422.974017
Free energy at 298.15 K (Hartree): -423.013786
Heat capacity at 298.15 K (cal/mol K): 32.275
Atomization energy at 0 K (kcal/mol): -1834.375096885
Atomization energy at 298.15 K (kcal/mol): -1846.49543322
Atomization enthalpy at 298.15 K (kcal/mol): -1857.164341238
Atomization free energy at 298.15 K (kcal/mol): -1704.460653597