Molecule SMILES: CC1C2OC2C=C1C
Rotational constants A, B, C (GHz): 3.15565, 2.1557, 1.47458
Dipole moment mu (Debye): 1.9838
Isotropic polarizability alpha (Bohr^3): 72.62
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0071
HOMO-LUMO gap (Hartree): 0.2409
Electronic spatial extent r2 (Bohr^2): 893.6475
Zero-point vibrational energy (Hartree): 0.153614
Internal energy at 0 K (Hartree): -347.80222
Internal energy at 298.15 K (Hartree): -347.79461
Enthalpy at 298.15 K (Hartree): -347.793666
Free energy at 298.15 K (Hartree): -347.833718
Heat capacity at 298.15 K (cal/mol K): 29.298
Atomization energy at 0 K (kcal/mol): -1761.735910063
Atomization energy at 298.15 K (kcal/mol): -1772.958908528
Atomization enthalpy at 298.15 K (kcal/mol): -1783.03544805
Atomization free energy at 298.15 K (kcal/mol): -1641.373408773