Molecule SMILES: COCC1COC(=O)C1
Rotational constants A, B, C (GHz): 3.79835, 0.859, 0.83065
Dipole moment mu (Debye): 4.1586
Isotropic polarizability alpha (Bohr^3): 72.14
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): 0.0153
HOMO-LUMO gap (Hartree): 0.2779
Electronic spatial extent r2 (Bohr^2): 1453.3147
Zero-point vibrational energy (Hartree): 0.159256
Internal energy at 0 K (Hartree): -460.199806
Internal energy at 298.15 K (Hartree): -460.190822
Enthalpy at 298.15 K (Hartree): -460.189878
Free energy at 298.15 K (Hartree): -460.234467
Heat capacity at 298.15 K (cal/mol K): 32.032
Atomization energy at 0 K (kcal/mol): -1834.0249468631
Atomization energy at 298.15 K (kcal/mol): -1845.2736731971
Atomization enthalpy at 298.15 K (kcal/mol): -1855.9425812151
Atomization free energy at 298.15 K (kcal/mol): -1706.0080907911