Molecule SMILES: C1C=C(COC1=O)C=O
Rotational constants A, B, C (GHz): 4.49822, 1.02587, 0.85068
Dipole moment mu (Debye): 3.6117
Isotropic polarizability alpha (Bohr^3): 70.84
HOMO energy (Hartree): -0.2707
LUMO energy (Hartree): -0.0752
HOMO-LUMO gap (Hartree): 0.1955
Electronic spatial extent r2 (Bohr^2): 1261.4869
Zero-point vibrational energy (Hartree): 0.112165
Internal energy at 0 K (Hartree): -457.817739
Internal energy at 298.15 K (Hartree): -457.809668
Enthalpy at 298.15 K (Hartree): -457.808724
Free energy at 298.15 K (Hartree): -457.851785
Heat capacity at 298.15 K (cal/mol K): 28.494
Atomization energy at 0 K (kcal/mol): -1594.9597055881
Atomization energy at 298.15 K (kcal/mol): -1603.227136663
Atomization enthalpy at 298.15 K (kcal/mol): -1611.524060661
Atomization free energy at 298.15 K (kcal/mol): -1493.298855025