Molecule SMILES: C1OC2COCC(C2)O1
Rotational constants A, B, C (GHz): 2.2949, 2.04402, 1.6922
Dipole moment mu (Debye): 1.9673
Isotropic polarizability alpha (Bohr^3): 69.65
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): 0.0744
HOMO-LUMO gap (Hartree): 0.3033
Electronic spatial extent r2 (Bohr^2): 910.1356
Zero-point vibrational energy (Hartree): 0.163349
Internal energy at 0 K (Hartree): -460.162301
Internal energy at 298.15 K (Hartree): -460.155479
Enthalpy at 298.15 K (Hartree): -460.154535
Free energy at 298.15 K (Hartree): -460.193171
Heat capacity at 298.15 K (cal/mol K): 28.08
Atomization energy at 0 K (kcal/mol): -1810.4902218181
Atomization energy at 298.15 K (kcal/mol): -1823.0956226101
Atomization enthalpy at 298.15 K (kcal/mol): -1833.7645306281
Atomization free energy at 298.15 K (kcal/mol): -1680.0944791271