Molecule SMILES: COCC1C2C3OC2C13
Rotational constants A, B, C (GHz): 5.69261, 0.85011, 0.84085
Dipole moment mu (Debye): 2.2441
Isotropic polarizability alpha (Bohr^3): 75.99
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0764
HOMO-LUMO gap (Hartree): 0.3083
Electronic spatial extent r2 (Bohr^2): 1422.7478
Zero-point vibrational energy (Hartree): 0.158216
Internal energy at 0 K (Hartree): -422.910145
Internal energy at 298.15 K (Hartree): -422.902015
Enthalpy at 298.15 K (Hartree): -422.901071
Free energy at 298.15 K (Hartree): -422.943585
Heat capacity at 298.15 K (cal/mol K): 30.431
Atomization energy at 0 K (kcal/mol): -1788.9359151771
Atomization energy at 298.15 K (kcal/mol): -1800.7211617061
Atomization enthalpy at 298.15 K (kcal/mol): -1811.390069724
Atomization free energy at 298.15 K (kcal/mol): -1660.4088942881