Molecule SMILES: CCOC(CO)C1CO1
Rotational constants A, B, C (GHz): 2.00149, 1.15925, 0.82117
Dipole moment mu (Debye): 1.4344
Isotropic polarizability alpha (Bohr^3): 75.31
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0618
HOMO-LUMO gap (Hartree): 0.3032
Electronic spatial extent r2 (Bohr^2): 1463.817
Zero-point vibrational energy (Hartree): 0.180001
Internal energy at 0 K (Hartree): -461.32318
Internal energy at 298.15 K (Hartree): -461.312755
Enthalpy at 298.15 K (Hartree): -461.311811
Free energy at 298.15 K (Hartree): -461.359359
Heat capacity at 298.15 K (cal/mol K): 36.828
Atomization energy at 0 K (kcal/mol): -1911.1006223151
Atomization energy at 298.15 K (kcal/mol): -1923.2222136681
Atomization enthalpy at 298.15 K (kcal/mol): -1935.077113696
Atomization free energy at 298.15 K (kcal/mol): -1770.665363133