Molecule SMILES: C1C2CC3CCOCC123
Rotational constants A, B, C (GHz): 2.90867, 1.64095, 1.21533
Dipole moment mu (Debye): 1.095
Isotropic polarizability alpha (Bohr^3): 82.29
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0984
HOMO-LUMO gap (Hartree): 0.3381
Electronic spatial extent r2 (Bohr^2): 1073.0878
Zero-point vibrational energy (Hartree): 0.185644
Internal energy at 0 K (Hartree): -387.068678
Internal energy at 298.15 K (Hartree): -387.061357
Enthalpy at 298.15 K (Hartree): -387.060413
Free energy at 298.15 K (Hartree): -387.100131
Heat capacity at 298.15 K (cal/mol K): 30.36
Atomization energy at 0 K (kcal/mol): -2024.750032323
Atomization energy at 298.15 K (kcal/mol): -2038.8206666301
Atomization enthalpy at 298.15 K (kcal/mol): -2050.675566658
Atomization free energy at 298.15 K (kcal/mol): -1881.861212951