Molecule SMILES: CC1(O)COCC1(C)O
Rotational constants A, B, C (GHz): 1.86001, 1.79944, 1.4519
Dipole moment mu (Debye): 1.7885
Isotropic polarizability alpha (Bohr^3): 73.22
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0573
HOMO-LUMO gap (Hartree): 0.3
Electronic spatial extent r2 (Bohr^2): 1062.8654
Zero-point vibrational energy (Hartree): 0.181003
Internal energy at 0 K (Hartree): -461.369287
Internal energy at 298.15 K (Hartree): -461.359754
Enthalpy at 298.15 K (Hartree): -461.35881
Free energy at 298.15 K (Hartree): -461.40303
Heat capacity at 298.15 K (cal/mol K): 37.113
Atomization energy at 0 K (kcal/mol): -1940.0331797781
Atomization energy at 298.15 K (kcal/mol): -1952.7145091591
Atomization enthalpy at 298.15 K (kcal/mol): -1964.5694091871
Atomization free energy at 298.15 K (kcal/mol): -1798.069308672