Molecule SMILES: CC1OCC23CC(C2)C13
Rotational constants A, B, C (GHz): 2.85736, 1.67027, 1.34177
Dipole moment mu (Debye): 1.3278
Isotropic polarizability alpha (Bohr^3): 82.86
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0874
HOMO-LUMO gap (Hartree): 0.329
Electronic spatial extent r2 (Bohr^2): 1038.9253
Zero-point vibrational energy (Hartree): 0.184852
Internal energy at 0 K (Hartree): -387.01919
Internal energy at 298.15 K (Hartree): -387.011733
Enthalpy at 298.15 K (Hartree): -387.010789
Free energy at 298.15 K (Hartree): -387.050697
Heat capacity at 298.15 K (cal/mol K): 30.84
Atomization energy at 0 K (kcal/mol): -1993.695866931
Atomization energy at 298.15 K (kcal/mol): -2007.681160014
Atomization enthalpy at 298.15 K (kcal/mol): -2019.536060042
Atomization free energy at 298.15 K (kcal/mol): -1850.840933045