Molecule SMILES: C1CC2COCC1C=C2
Rotational constants A, B, C (GHz): 2.1712, 1.98289, 1.72227
Dipole moment mu (Debye): 1.2303
Isotropic polarizability alpha (Bohr^3): 81.22
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2553
Electronic spatial extent r2 (Bohr^2): 958.7472
Zero-point vibrational energy (Hartree): 0.187109
Internal energy at 0 K (Hartree): -387.100482
Internal energy at 298.15 K (Hartree): -387.093297
Enthalpy at 298.15 K (Hartree): -387.092353
Free energy at 298.15 K (Hartree): -387.131775
Heat capacity at 298.15 K (cal/mol K): 29.878
Atomization energy at 0 K (kcal/mol): -2044.707328559
Atomization energy at 298.15 K (kcal/mol): -2058.8633040901
Atomization enthalpy at 298.15 K (kcal/mol): -2070.718204118
Atomization free energy at 298.15 K (kcal/mol): -1901.718107747