Molecule SMILES: C1CC2C3COCC23C1
Rotational constants A, B, C (GHz): 3.5881, 1.38224, 1.20303
Dipole moment mu (Debye): 1.6778
Isotropic polarizability alpha (Bohr^3): 81.45
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0902
HOMO-LUMO gap (Hartree): 0.3345
Electronic spatial extent r2 (Bohr^2): 1103.0207
Zero-point vibrational energy (Hartree): 0.186545
Internal energy at 0 K (Hartree): -387.102077
Internal energy at 298.15 K (Hartree): -387.094844
Enthalpy at 298.15 K (Hartree): -387.0939
Free energy at 298.15 K (Hartree): -387.133385
Heat capacity at 298.15 K (cal/mol K): 29.774
Atomization energy at 0 K (kcal/mol): -2045.7082054141
Atomization energy at 298.15 K (kcal/mol): -2059.8340605131
Atomization enthalpy at 298.15 K (kcal/mol): -2071.688960541
Atomization free energy at 298.15 K (kcal/mol): -1902.728397237