Molecule SMILES: OC12COC(OC1)C=C2
Rotational constants A, B, C (GHz): 2.73973, 1.7399, 1.73356
Dipole moment mu (Debye): 2.3949
Isotropic polarizability alpha (Bohr^3): 67.1
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): -0.0015
HOMO-LUMO gap (Hartree): 0.242
Electronic spatial extent r2 (Bohr^2): 886.4955
Zero-point vibrational energy (Hartree): 0.137323
Internal energy at 0 K (Hartree): -458.955281
Internal energy at 298.15 K (Hartree): -458.948179
Enthalpy at 298.15 K (Hartree): -458.947235
Free energy at 298.15 K (Hartree): -458.986255
Heat capacity at 298.15 K (cal/mol K): 29.047
Atomization energy at 0 K (kcal/mol): -1680.9259285521
Atomization energy at 298.15 K (kcal/mol): -1691.578521336
Atomization enthalpy at 298.15 K (kcal/mol): -1701.061437344
Atomization free energy at 298.15 K (kcal/mol): -1563.9664085691