Molecule SMILES: COCC1(C)CCOC1
Rotational constants A, B, C (GHz): 2.71685, 1.0741, 0.95811
Dipole moment mu (Debye): 1.6614
Isotropic polarizability alpha (Bohr^3): 82.07
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.3249
Electronic spatial extent r2 (Bohr^2): 1381.5692
Zero-point vibrational energy (Hartree): 0.205375
Internal energy at 0 K (Hartree): -425.424194
Internal energy at 298.15 K (Hartree): -425.41424
Enthalpy at 298.15 K (Hartree): -425.413295
Free energy at 298.15 K (Hartree): -425.459458
Heat capacity at 298.15 K (cal/mol K): 36.39
Atomization energy at 0 K (kcal/mol): -2110.8210492901
Atomization energy at 298.15 K (kcal/mol): -2125.015930379
Atomization enthalpy at 298.15 K (kcal/mol): -2138.056194908
Atomization free energy at 298.15 K (kcal/mol): -1956.696681273