Molecule SMILES: COC1C(O)CC1C=O
Rotational constants A, B, C (GHz): 2.41103, 1.23924, 0.90518
Dipole moment mu (Debye): 2.2417
Isotropic polarizability alpha (Bohr^3): 72.92
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1293.9472
Zero-point vibrational energy (Hartree): 0.157165
Internal energy at 0 K (Hartree): -460.142498
Internal energy at 298.15 K (Hartree): -460.132936
Enthalpy at 298.15 K (Hartree): -460.131992
Free energy at 298.15 K (Hartree): -460.177797
Heat capacity at 298.15 K (cal/mol K): 34.175
Atomization energy at 0 K (kcal/mol): -1798.0636610911
Atomization energy at 298.15 K (kcal/mol): -1808.949687223
Atomization enthalpy at 298.15 K (kcal/mol): -1819.618595241
Atomization free energy at 298.15 K (kcal/mol): -1670.447155761