Molecule SMILES: OCC1(O)COC1=O
Rotational constants A, B, C (GHz): 2.9692, 1.92774, 1.5658
Dipole moment mu (Debye): 2.8087
Isotropic polarizability alpha (Bohr^3): 53.24
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): -0.0056
HOMO-LUMO gap (Hartree): 0.2563
Electronic spatial extent r2 (Bohr^2): 836.2756
Zero-point vibrational energy (Hartree): 0.10654
Internal energy at 0 K (Hartree): -456.825551
Internal energy at 298.15 K (Hartree): -456.817952
Enthalpy at 298.15 K (Hartree): -456.817007
Free energy at 298.15 K (Hartree): -456.857615
Heat capacity at 298.15 K (cal/mol K): 27.502
Atomization energy at 0 K (kcal/mol): -1367.0340040811
Atomization energy at 298.15 K (kcal/mol): -1374.707811642
Atomization enthalpy at 298.15 K (kcal/mol): -1382.411739635
Atomization free energy at 298.15 K (kcal/mol): -1273.000525413