Molecule SMILES: C1COCOC1=O
Rotational constants A, B, C (GHz): 5.08738, 2.60857, 1.82993
Dipole moment mu (Debye): 3.5055
Isotropic polarizability alpha (Bohr^3): 49.93
HOMO energy (Hartree): -0.2687
LUMO energy (Hartree): 0.0033
HOMO-LUMO gap (Hartree): 0.2721
Electronic spatial extent r2 (Bohr^2): 656.8586
Zero-point vibrational energy (Hartree): 0.103425
Internal energy at 0 K (Hartree): -381.624381
Internal energy at 298.15 K (Hartree): -381.618434
Enthalpy at 298.15 K (Hartree): -381.61749
Free energy at 298.15 K (Hartree): -381.654462
Heat capacity at 298.15 K (cal/mol K): 21.446
Atomization energy at 0 K (kcal/mol): -1281.3219222621
Atomization energy at 298.15 K (kcal/mol): -1289.143821947
Atomization enthalpy at 298.15 K (kcal/mol): -1296.256008953
Atomization free energy at 298.15 K (kcal/mol): -1195.427235324