Molecule SMILES: COCC12COC1CO2
Rotational constants A, B, C (GHz): 3.29117, 1.11304, 0.97608
Dipole moment mu (Debye): 2.1821
Isotropic polarizability alpha (Bohr^3): 71.99
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.059
HOMO-LUMO gap (Hartree): 0.3025
Electronic spatial extent r2 (Bohr^2): 1276.796
Zero-point vibrational energy (Hartree): 0.157951
Internal energy at 0 K (Hartree): -460.100002
Internal energy at 298.15 K (Hartree): -460.091201
Enthalpy at 298.15 K (Hartree): -460.090257
Free energy at 298.15 K (Hartree): -460.134269
Heat capacity at 298.15 K (cal/mol K): 31.717
Atomization energy at 0 K (kcal/mol): -1771.3970386271
Atomization energy at 298.15 K (kcal/mol): -1782.760599108
Atomization enthalpy at 298.15 K (kcal/mol): -1793.429507126
Atomization free energy at 298.15 K (kcal/mol): -1643.1329440091