Molecule SMILES: C1C=CCOCOC1=O
Rotational constants A, B, C (GHz): 2.58097, 1.59228, 1.0954
Dipole moment mu (Debye): 4.2099
Isotropic polarizability alpha (Bohr^3): 70.25
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.2342
Electronic spatial extent r2 (Bohr^2): 1082.7661
Zero-point vibrational energy (Hartree): 0.13726
Internal energy at 0 K (Hartree): -458.982089
Internal energy at 298.15 K (Hartree): -458.974376
Enthalpy at 298.15 K (Hartree): -458.973432
Free energy at 298.15 K (Hartree): -459.01454
Heat capacity at 298.15 K (cal/mol K): 29.374
Atomization energy at 0 K (kcal/mol): -1697.7481898241
Atomization energy at 298.15 K (kcal/mol): -1708.017374609
Atomization enthalpy at 298.15 K (kcal/mol): -1717.500290617
Atomization free energy at 298.15 K (kcal/mol): -1581.7155006341