Molecule SMILES: CCC1C2OC3CC3C12
Rotational constants A, B, C (GHz): 3.08686, 1.24324, 1.17873
Dipole moment mu (Debye): 1.2886
Isotropic polarizability alpha (Bohr^3): 81.45
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0819
HOMO-LUMO gap (Hartree): 0.3142
Electronic spatial extent r2 (Bohr^2): 1185.893
Zero-point vibrational energy (Hartree): 0.183753
Internal energy at 0 K (Hartree): -387.050904
Internal energy at 298.15 K (Hartree): -387.042791
Enthalpy at 298.15 K (Hartree): -387.041847
Free energy at 298.15 K (Hartree): -387.083625
Heat capacity at 298.15 K (cal/mol K): 32.215
Atomization energy at 0 K (kcal/mol): -2013.5966873571
Atomization energy at 298.15 K (kcal/mol): -2027.1703345361
Atomization enthalpy at 298.15 K (kcal/mol): -2039.025234564
Atomization free energy at 298.15 K (kcal/mol): -1871.503549397