Molecule SMILES: CC(=O)OC1OCC=C1
Rotational constants A, B, C (GHz): 4.11551, 0.96446, 0.9264
Dipole moment mu (Debye): 3.2067
Isotropic polarizability alpha (Bohr^3): 71.84
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): -0.0009
HOMO-LUMO gap (Hartree): 0.2528
Electronic spatial extent r2 (Bohr^2): 1319.979
Zero-point vibrational energy (Hartree): 0.134657
Internal energy at 0 K (Hartree): -459.005822
Internal energy at 298.15 K (Hartree): -458.997034
Enthalpy at 298.15 K (Hartree): -458.99609
Free energy at 298.15 K (Hartree): -459.041053
Heat capacity at 298.15 K (cal/mol K): 30.779
Atomization energy at 0 K (kcal/mol): -1712.6408609211
Atomization energy at 298.15 K (kcal/mol): -1722.235473531
Atomization enthalpy at 298.15 K (kcal/mol): -1731.718389539
Atomization free energy at 298.15 K (kcal/mol): -1598.352646751