Molecule SMILES: CC12COC(CC=C1)O2
Rotational constants A, B, C (GHz): 2.63778, 1.8891, 1.50662
Dipole moment mu (Debye): 1.3158
Isotropic polarizability alpha (Bohr^3): 75.34
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0139
HOMO-LUMO gap (Hartree): 0.2554
Electronic spatial extent r2 (Bohr^2): 958.379
Zero-point vibrational energy (Hartree): 0.160931
Internal energy at 0 K (Hartree): -423.047036
Internal energy at 298.15 K (Hartree): -423.039646
Enthalpy at 298.15 K (Hartree): -423.038702
Free energy at 298.15 K (Hartree): -423.078344
Heat capacity at 298.15 K (cal/mol K): 30.114
Atomization energy at 0 K (kcal/mol): -1874.8362496961
Atomization energy at 298.15 K (kcal/mol): -1887.085852885
Atomization enthalpy at 298.15 K (kcal/mol): -1897.754760903
Atomization free energy at 298.15 K (kcal/mol): -1744.971379619