Molecule SMILES: C1CC2=CC3COC3C12
Rotational constants A, B, C (GHz): 3.37722, 1.59267, 1.33803
Dipole moment mu (Debye): 1.153
Isotropic polarizability alpha (Bohr^3): 81.52
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2432
Electronic spatial extent r2 (Bohr^2): 1003.6647
Zero-point vibrational energy (Hartree): 0.162051
Internal energy at 0 K (Hartree): -385.851806
Internal energy at 298.15 K (Hartree): -385.84496
Enthalpy at 298.15 K (Hartree): -385.844016
Free energy at 298.15 K (Hartree): -385.882913
Heat capacity at 298.15 K (cal/mol K): 28.045
Atomization energy at 0 K (kcal/mol): -1889.0035203891
Atomization energy at 298.15 K (kcal/mol): -1901.5951159831
Atomization enthalpy at 298.15 K (kcal/mol): -1912.264024001
Atomization free energy at 298.15 K (kcal/mol): -1759.268544675