Molecule SMILES: OC12CC3CC1COC23
Rotational constants A, B, C (GHz): 2.34177, 2.19213, 1.69287
Dipole moment mu (Debye): 2.6095
Isotropic polarizability alpha (Bohr^3): 73.17
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.3048
Electronic spatial extent r2 (Bohr^2): 894.7387
Zero-point vibrational energy (Hartree): 0.162236
Internal energy at 0 K (Hartree): -423.017277
Internal energy at 298.15 K (Hartree): -423.010462
Enthalpy at 298.15 K (Hartree): -423.009518
Free energy at 298.15 K (Hartree): -423.047929
Heat capacity at 298.15 K (cal/mol K): 28.907
Atomization energy at 0 K (kcal/mol): -1856.162209365
Atomization energy at 298.15 K (kcal/mol): -1868.7726302291
Atomization enthalpy at 298.15 K (kcal/mol): -1879.441538247
Atomization free energy at 298.15 K (kcal/mol): -1725.885693384