Molecule SMILES: CC1C2OC1C(O)C=C2
Rotational constants A, B, C (GHz): 2.54963, 1.65533, 1.30342
Dipole moment mu (Debye): 1.7639
Isotropic polarizability alpha (Bohr^3): 75.46
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): -0.0014
HOMO-LUMO gap (Hartree): 0.2339
Electronic spatial extent r2 (Bohr^2): 1044.881
Zero-point vibrational energy (Hartree): 0.159766
Internal energy at 0 K (Hartree): -423.005396
Internal energy at 298.15 K (Hartree): -422.997317
Enthalpy at 298.15 K (Hartree): -422.996373
Free energy at 298.15 K (Hartree): -423.037565
Heat capacity at 298.15 K (cal/mol K): 31.807
Atomization energy at 0 K (kcal/mol): -1848.7067749361
Atomization energy at 298.15 K (kcal/mol): -1860.524024424
Atomization enthalpy at 298.15 K (kcal/mol): -1871.192932442
Atomization free energy at 298.15 K (kcal/mol): -1719.382190108