Molecule SMILES: C1C2OCC3C=CC2C13
Rotational constants A, B, C (GHz): 2.65441, 2.15403, 1.86417
Dipole moment mu (Debye): 1.2269
Isotropic polarizability alpha (Bohr^3): 77.83
HOMO energy (Hartree): -0.2197
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2351
Electronic spatial extent r2 (Bohr^2): 854.6673
Zero-point vibrational energy (Hartree): 0.163744
Internal energy at 0 K (Hartree): -385.878511
Internal energy at 298.15 K (Hartree): -385.872442
Enthalpy at 298.15 K (Hartree): -385.871498
Free energy at 298.15 K (Hartree): -385.908426
Heat capacity at 298.15 K (cal/mol K): 26.854
Atomization energy at 0 K (kcal/mol): -1905.7611482341
Atomization energy at 298.15 K (kcal/mol): -1918.840318321
Atomization enthalpy at 298.15 K (kcal/mol): -1929.509226339
Atomization free energy at 298.15 K (kcal/mol): -1775.278181792