Molecule SMILES: COCC12COCC1O2
Rotational constants A, B, C (GHz): 4.2323, 0.97215, 0.87884
Dipole moment mu (Debye): 3.2984
Isotropic polarizability alpha (Bohr^3): 72.53
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.0725
HOMO-LUMO gap (Hartree): 0.3252
Electronic spatial extent r2 (Bohr^2): 1365.2547
Zero-point vibrational energy (Hartree): 0.158346
Internal energy at 0 K (Hartree): -460.12916
Internal energy at 298.15 K (Hartree): -460.120395
Enthalpy at 298.15 K (Hartree): -460.119451
Free energy at 298.15 K (Hartree): -460.16319
Heat capacity at 298.15 K (cal/mol K): 31.712
Atomization energy at 0 K (kcal/mol): -1789.6939460491
Atomization energy at 298.15 K (kcal/mol): -1801.080096854
Atomization enthalpy at 298.15 K (kcal/mol): -1811.7490048721
Atomization free energy at 298.15 K (kcal/mol): -1661.2811317981