Molecule SMILES: OCC1C=CCOC1=O
Rotational constants A, B, C (GHz): 2.99633, 1.37139, 0.97731
Dipole moment mu (Debye): 4.7791
Isotropic polarizability alpha (Bohr^3): 70.74
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): -0.0074
HOMO-LUMO gap (Hartree): 0.2508
Electronic spatial extent r2 (Bohr^2): 1166.7627
Zero-point vibrational energy (Hartree): 0.136713
Internal energy at 0 K (Hartree): -458.999184
Internal energy at 298.15 K (Hartree): -458.991003
Enthalpy at 298.15 K (Hartree): -458.990059
Free energy at 298.15 K (Hartree): -459.033112
Heat capacity at 298.15 K (cal/mol K): 30.155
Atomization energy at 0 K (kcal/mol): -1708.4754561791
Atomization energy at 298.15 K (kcal/mol): -1718.450966752
Atomization enthalpy at 298.15 K (kcal/mol): -1727.93388276
Atomization free energy at 298.15 K (kcal/mol): -1593.369597782