Molecule SMILES: C1COC(=O)C(=O)C=C1
Rotational constants A, B, C (GHz): 2.4224, 1.71991, 1.17217
Dipole moment mu (Debye): 6.0762
Isotropic polarizability alpha (Bohr^3): 69.44
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): -0.081
HOMO-LUMO gap (Hartree): 0.1709
Electronic spatial extent r2 (Bohr^2): 1030.5613
Zero-point vibrational energy (Hartree): 0.113061
Internal energy at 0 K (Hartree): -457.80537
Internal energy at 298.15 K (Hartree): -457.797743
Enthalpy at 298.15 K (Hartree): -457.796798
Free energy at 298.15 K (Hartree): -457.837868
Heat capacity at 298.15 K (cal/mol K): 28.23
Atomization energy at 0 K (kcal/mol): -1587.1980467671
Atomization energy at 298.15 K (kcal/mol): -1595.7440918381
Atomization enthalpy at 298.15 K (kcal/mol): -1604.040388327
Atomization free energy at 298.15 K (kcal/mol): -1484.5658122721