Molecule SMILES: CC1CC23OC4C2OC134
Rotational constants A, B, C (GHz): 3.02713, 1.77794, 1.59032
Dipole moment mu (Debye): 0.9237
Isotropic polarizability alpha (Bohr^3): 71.78
HOMO energy (Hartree): -0.2137
LUMO energy (Hartree): 0.0479
HOMO-LUMO gap (Hartree): 0.2616
Electronic spatial extent r2 (Bohr^2): 908.6518
Zero-point vibrational energy (Hartree): 0.133857
Internal energy at 0 K (Hartree): -421.643824
Internal energy at 298.15 K (Hartree): -421.636645
Enthalpy at 298.15 K (Hartree): -421.635701
Free energy at 298.15 K (Hartree): -421.675051
Heat capacity at 298.15 K (cal/mol K): 29.091
Atomization energy at 0 K (kcal/mol): -1622.1597107021
Atomization energy at 298.15 K (kcal/mol): -1632.764612802
Atomization enthalpy at 298.15 K (kcal/mol): -1642.24752881
Atomization free energy at 298.15 K (kcal/mol): -1505.614974168