Molecule SMILES: CC1CC11OC2COC12
Rotational constants A, B, C (GHz): 3.18916, 1.30384, 1.27197
Dipole moment mu (Debye): 0.9182
Isotropic polarizability alpha (Bohr^3): 75.67
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0602
HOMO-LUMO gap (Hartree): 0.2919
Electronic spatial extent r2 (Bohr^2): 1103.1889
Zero-point vibrational energy (Hartree): 0.158521
Internal energy at 0 K (Hartree): -422.965032
Internal energy at 298.15 K (Hartree): -422.956893
Enthalpy at 298.15 K (Hartree): -422.955949
Free energy at 298.15 K (Hartree): -422.997867
Heat capacity at 298.15 K (cal/mol K): 31.133
Atomization energy at 0 K (kcal/mol): -1823.3780016601
Atomization energy at 298.15 K (kcal/mol): -1835.157600608
Atomization enthalpy at 298.15 K (kcal/mol): -1845.826508626
Atomization free energy at 298.15 K (kcal/mol): -1694.471337826