Molecule SMILES: OC1C2CC3COC1C23
Rotational constants A, B, C (GHz): 2.53257, 1.99258, 1.61562
Dipole moment mu (Debye): 2.5772
Isotropic polarizability alpha (Bohr^3): 72.93
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0694
HOMO-LUMO gap (Hartree): 0.312
Electronic spatial extent r2 (Bohr^2): 913.1483
Zero-point vibrational energy (Hartree): 0.162429
Internal energy at 0 K (Hartree): -423.005116
Internal energy at 298.15 K (Hartree): -422.998312
Enthalpy at 298.15 K (Hartree): -422.997368
Free energy at 298.15 K (Hartree): -423.036145
Heat capacity at 298.15 K (cal/mol K): 28.327
Atomization energy at 0 K (kcal/mol): -1848.5310724161
Atomization energy at 298.15 K (kcal/mol): -1861.1483958791
Atomization enthalpy at 298.15 K (kcal/mol): -1871.817303897
Atomization free energy at 298.15 K (kcal/mol): -1718.491127328