Molecule SMILES: CC1C2OC3COC2C13
Rotational constants A, B, C (GHz): 3.72156, 1.56542, 1.45987
Dipole moment mu (Debye): 1.8972
Isotropic polarizability alpha (Bohr^3): 73.6
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.0857
HOMO-LUMO gap (Hartree): 0.3116
Electronic spatial extent r2 (Bohr^2): 965.1169
Zero-point vibrational energy (Hartree): 0.161839
Internal energy at 0 K (Hartree): -423.007921
Internal energy at 298.15 K (Hartree): -423.001082
Enthalpy at 298.15 K (Hartree): -423.000138
Free energy at 298.15 K (Hartree): -423.038822
Heat capacity at 298.15 K (cal/mol K): 28.263
Atomization energy at 0 K (kcal/mol): -1850.2912351611
Atomization energy at 298.15 K (kcal/mol): -1862.886595809
Atomization enthalpy at 298.15 K (kcal/mol): -1873.555503827
Atomization free energy at 298.15 K (kcal/mol): -1720.170968921