Molecule SMILES: CC1OC2C=CC1C2=O
Rotational constants A, B, C (GHz): 2.80095, 1.64004, 1.5263
Dipole moment mu (Debye): 2.6406
Isotropic polarizability alpha (Bohr^3): 72.68
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): -0.0149
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 951.4837
Zero-point vibrational energy (Hartree): 0.136744
Internal energy at 0 K (Hartree): -421.838039
Internal energy at 298.15 K (Hartree): -421.830741
Enthalpy at 298.15 K (Hartree): -421.829797
Free energy at 298.15 K (Hartree): -421.869517
Heat capacity at 298.15 K (cal/mol K): 28.993
Atomization energy at 0 K (kcal/mol): -1744.0313711371
Atomization energy at 298.15 K (kcal/mol): -1754.561599666
Atomization enthalpy at 298.15 K (kcal/mol): -1764.044515674
Atomization free energy at 298.15 K (kcal/mol): -1627.6441393621