Molecule SMILES: C1C=CCOCC1=O
Rotational constants A, B, C (GHz): 3.28015, 2.024, 1.43644
Dipole moment mu (Debye): 2.3983
Isotropic polarizability alpha (Bohr^3): 66.5
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): -0.0159
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 870.1036
Zero-point vibrational energy (Hartree): 0.131245
Internal energy at 0 K (Hartree): -383.754927
Internal energy at 298.15 K (Hartree): -383.74785
Enthalpy at 298.15 K (Hartree): -383.746906
Free energy at 298.15 K (Hartree): -383.786455
Heat capacity at 298.15 K (cal/mol K): 26.714
Atomization energy at 0 K (kcal/mol): -1595.7258940771
Atomization energy at 298.15 K (kcal/mol): -1605.5056218421
Atomization enthalpy at 298.15 K (kcal/mol): -1614.396169354
Atomization free energy at 298.15 K (kcal/mol): -1488.497156157