Molecule SMILES: OC1CC2(COC2)C=C1
Rotational constants A, B, C (GHz): 4.08619, 1.03602, 0.96921
Dipole moment mu (Debye): 1.1652
Isotropic polarizability alpha (Bohr^3): 76.88
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0015
HOMO-LUMO gap (Hartree): 0.2487
Electronic spatial extent r2 (Bohr^2): 1252.6444
Zero-point vibrational energy (Hartree): 0.15989
Internal energy at 0 K (Hartree): -423.007397
Internal energy at 298.15 K (Hartree): -422.99913
Enthalpy at 298.15 K (Hartree): -422.998186
Free energy at 298.15 K (Hartree): -423.041165
Heat capacity at 298.15 K (cal/mol K): 31.269
Atomization energy at 0 K (kcal/mol): -1849.9624204451
Atomization energy at 298.15 K (kcal/mol): -1861.6616982411
Atomization enthalpy at 298.15 K (kcal/mol): -1872.330606259
Atomization free energy at 298.15 K (kcal/mol): -1721.6412225081