Molecule SMILES: CC12OC1CC21CCO1
Rotational constants A, B, C (GHz): 2.81435, 1.52896, 1.30388
Dipole moment mu (Debye): 0.7447
Isotropic polarizability alpha (Bohr^3): 74.83
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0755
HOMO-LUMO gap (Hartree): 0.3102
Electronic spatial extent r2 (Bohr^2): 1052.9487
Zero-point vibrational energy (Hartree): 0.158008
Internal energy at 0 K (Hartree): -422.976361
Internal energy at 298.15 K (Hartree): -422.967995
Enthalpy at 298.15 K (Hartree): -422.967051
Free energy at 298.15 K (Hartree): -423.009426
Heat capacity at 298.15 K (cal/mol K): 31.743
Atomization energy at 0 K (kcal/mol): -1830.4870511211
Atomization energy at 298.15 K (kcal/mol): -1842.124205526
Atomization enthalpy at 298.15 K (kcal/mol): -1852.793113544
Atomization free energy at 298.15 K (kcal/mol): -1701.724714357