Molecule SMILES: COCC1(O)CC1OC
Rotational constants A, B, C (GHz): 2.49914, 0.98514, 0.84998
Dipole moment mu (Debye): 1.5789
Isotropic polarizability alpha (Bohr^3): 76.75
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.3125
Electronic spatial extent r2 (Bohr^2): 1479.2571
Zero-point vibrational energy (Hartree): 0.179048
Internal energy at 0 K (Hartree): -461.316568
Internal energy at 298.15 K (Hartree): -461.305947
Enthalpy at 298.15 K (Hartree): -461.305003
Free energy at 298.15 K (Hartree): -461.352649
Heat capacity at 298.15 K (cal/mol K): 37.721
Atomization energy at 0 K (kcal/mol): -1906.9515328071
Atomization energy at 298.15 K (kcal/mol): -1918.950132396
Atomization enthalpy at 298.15 K (kcal/mol): -1930.805032424
Atomization free energy at 298.15 K (kcal/mol): -1766.454777743