Molecule SMILES: CC1CC11OCC11CO1
Rotational constants A, B, C (GHz): 2.92688, 1.31003, 1.13245
Dipole moment mu (Debye): 1.6907
Isotropic polarizability alpha (Bohr^3): 76.29
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.0695
HOMO-LUMO gap (Hartree): 0.3007
Electronic spatial extent r2 (Bohr^2): 1162.0767
Zero-point vibrational energy (Hartree): 0.157254
Internal energy at 0 K (Hartree): -422.966564
Internal energy at 298.15 K (Hartree): -422.957867
Enthalpy at 298.15 K (Hartree): -422.956923
Free energy at 298.15 K (Hartree): -423.000017
Heat capacity at 298.15 K (cal/mol K): 32.684
Atomization energy at 0 K (kcal/mol): -1824.3393454481
Atomization energy at 298.15 K (kcal/mol): -1835.7687943741
Atomization enthalpy at 298.15 K (kcal/mol): -1846.4377023921
Atomization free energy at 298.15 K (kcal/mol): -1695.820482176