Molecule SMILES: OC1C2COCOCC12
Rotational constants A, B, C (GHz): 2.70298, 1.46769, 1.19396
Dipole moment mu (Debye): 2.6346
Isotropic polarizability alpha (Bohr^3): 70.64
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.0632
HOMO-LUMO gap (Hartree): 0.3108
Electronic spatial extent r2 (Bohr^2): 1081.0812
Zero-point vibrational energy (Hartree): 0.161563
Internal energy at 0 K (Hartree): -460.133229
Internal energy at 298.15 K (Hartree): -460.125511
Enthalpy at 298.15 K (Hartree): -460.124567
Free energy at 298.15 K (Hartree): -460.165213
Heat capacity at 298.15 K (cal/mol K): 30.691
Atomization energy at 0 K (kcal/mol): -1792.24728017
Atomization energy at 298.15 K (kcal/mol): -1804.2904328981
Atomization enthalpy at 298.15 K (kcal/mol): -1814.9593409161
Atomization free energy at 298.15 K (kcal/mol): -1662.550582505