Molecule SMILES: O=CC1OCOCC=C1
Rotational constants A, B, C (GHz): 3.37316, 1.18736, 0.91945
Dipole moment mu (Debye): 2.5424
Isotropic polarizability alpha (Bohr^3): 71.45
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): -0.0333
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 1224.4473
Zero-point vibrational energy (Hartree): 0.13531
Internal energy at 0 K (Hartree): -458.956044
Internal energy at 298.15 K (Hartree): -458.947839
Enthalpy at 298.15 K (Hartree): -458.946895
Free energy at 298.15 K (Hartree): -458.989655
Heat capacity at 298.15 K (cal/mol K): 29.887
Atomization energy at 0 K (kcal/mol): -1681.4047179191
Atomization energy at 298.15 K (kcal/mol): -1691.365168276
Atomization enthalpy at 298.15 K (kcal/mol): -1700.848084284
Atomization free energy at 298.15 K (kcal/mol): -1566.099939169