Molecule SMILES: OC1(CC1)C12CC1OC2
Rotational constants A, B, C (GHz): 3.07995, 1.36602, 1.12522
Dipole moment mu (Debye): 2.0204
Isotropic polarizability alpha (Bohr^3): 74.98
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.3015
Electronic spatial extent r2 (Bohr^2): 1120.4163
Zero-point vibrational energy (Hartree): 0.158268
Internal energy at 0 K (Hartree): -422.955885
Internal energy at 298.15 K (Hartree): -422.947648
Enthalpy at 298.15 K (Hartree): -422.946704
Free energy at 298.15 K (Hartree): -422.98886
Heat capacity at 298.15 K (cal/mol K): 32.505
Atomization energy at 0 K (kcal/mol): -1817.6381768371
Atomization energy at 298.15 K (kcal/mol): -1829.3562799031
Atomization enthalpy at 298.15 K (kcal/mol): -1840.025187921
Atomization free energy at 298.15 K (kcal/mol): -1688.819364263