Molecule SMILES: OC12COC(C=C1)C2=O
Rotational constants A, B, C (GHz): 2.37012, 1.94097, 1.73783
Dipole moment mu (Debye): 1.7121
Isotropic polarizability alpha (Bohr^3): 65.11
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0251
HOMO-LUMO gap (Hartree): 0.2153
Electronic spatial extent r2 (Bohr^2): 864.5379
Zero-point vibrational energy (Hartree): 0.112855
Internal energy at 0 K (Hartree): -457.760985
Internal energy at 298.15 K (Hartree): -457.75385
Enthalpy at 298.15 K (Hartree): -457.752906
Free energy at 298.15 K (Hartree): -457.792162
Heat capacity at 298.15 K (cal/mol K): 28.161
Atomization energy at 0 K (kcal/mol): -1559.3460598021
Atomization energy at 298.15 K (kcal/mol): -1568.200839301
Atomization enthalpy at 298.15 K (kcal/mol): -1576.497763299
Atomization free energy at 298.15 K (kcal/mol): -1455.884885918