Molecule SMILES: CC1C2C3OC3C12O
Rotational constants A, B, C (GHz): 2.79569, 2.45897, 1.74075
Dipole moment mu (Debye): 0.9398
Isotropic polarizability alpha (Bohr^3): 63.35
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0569
HOMO-LUMO gap (Hartree): 0.2857
Electronic spatial extent r2 (Bohr^2): 800.1238
Zero-point vibrational energy (Hartree): 0.128441
Internal energy at 0 K (Hartree): -383.645038
Internal energy at 298.15 K (Hartree): -383.637472
Enthalpy at 298.15 K (Hartree): -383.636528
Free energy at 298.15 K (Hartree): -383.677189
Heat capacity at 298.15 K (cal/mol K): 28.679
Atomization energy at 0 K (kcal/mol): -1526.7695575761
Atomization energy at 298.15 K (kcal/mol): -1536.2424334401
Atomization enthalpy at 298.15 K (kcal/mol): -1545.132980952
Atomization free energy at 298.15 K (kcal/mol): -1419.931757763