Molecule SMILES: COCC1(O)CCOC1
Rotational constants A, B, C (GHz): 3.04817, 1.03278, 0.94772
Dipole moment mu (Debye): 2.1004
Isotropic polarizability alpha (Bohr^3): 74.99
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.3214
Electronic spatial extent r2 (Bohr^2): 1354.8851
Zero-point vibrational energy (Hartree): 0.182088
Internal energy at 0 K (Hartree): -461.353673
Internal energy at 298.15 K (Hartree): -461.344151
Enthalpy at 298.15 K (Hartree): -461.343207
Free energy at 298.15 K (Hartree): -461.388641
Heat capacity at 298.15 K (cal/mol K): 34.922
Atomization energy at 0 K (kcal/mol): -1930.2352542521
Atomization energy at 298.15 K (kcal/mol): -1942.9234862321
Atomization enthalpy at 298.15 K (kcal/mol): -1954.7783862601
Atomization free energy at 298.15 K (kcal/mol): -1789.0400816711