Molecule SMILES: COCC1OC1C(C)O
Rotational constants A, B, C (GHz): 3.84256, 0.79468, 0.7219
Dipole moment mu (Debye): 1.8056
Isotropic polarizability alpha (Bohr^3): 76.61
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.3314
Electronic spatial extent r2 (Bohr^2): 1647.0067
Zero-point vibrational energy (Hartree): 0.179736
Internal energy at 0 K (Hartree): -461.326866
Internal energy at 298.15 K (Hartree): -461.316501
Enthalpy at 298.15 K (Hartree): -461.315557
Free energy at 298.15 K (Hartree): -461.363022
Heat capacity at 298.15 K (cal/mol K): 36.94
Atomization energy at 0 K (kcal/mol): -1913.4136204891
Atomization energy at 298.15 K (kcal/mol): -1925.5728623821
Atomization enthalpy at 298.15 K (kcal/mol): -1937.4277624101
Atomization free energy at 298.15 K (kcal/mol): -1772.9639286