Molecule SMILES: OC1C=CCC1(O)C=O
Rotational constants A, B, C (GHz): 2.17877, 1.5938, 1.31759
Dipole moment mu (Debye): 3.3909
Isotropic polarizability alpha (Bohr^3): 68.98
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): -0.0353
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 1038.2593
Zero-point vibrational energy (Hartree): 0.134341
Internal energy at 0 K (Hartree): -458.97312
Internal energy at 298.15 K (Hartree): -458.964515
Enthalpy at 298.15 K (Hartree): -458.963571
Free energy at 298.15 K (Hartree): -459.006484
Heat capacity at 298.15 K (cal/mol K): 32.468
Atomization energy at 0 K (kcal/mol): -1692.1200616031
Atomization energy at 298.15 K (kcal/mol): -1701.82950836
Atomization enthalpy at 298.15 K (kcal/mol): -1711.312424368
Atomization free energy at 298.15 K (kcal/mol): -1576.6602881301