Molecule SMILES: CC1(O)CCOC2CC12
Rotational constants A, B, C (GHz): 2.41461, 1.6235, 1.28489
Dipole moment mu (Debye): 1.9671
Isotropic polarizability alpha (Bohr^3): 77.7
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0671
HOMO-LUMO gap (Hartree): 0.3045
Electronic spatial extent r2 (Bohr^2): 1081.7108
Zero-point vibrational energy (Hartree): 0.182821
Internal energy at 0 K (Hartree): -424.217724
Internal energy at 298.15 K (Hartree): -424.209223
Enthalpy at 298.15 K (Hartree): -424.208279
Free energy at 298.15 K (Hartree): -424.2501
Heat capacity at 298.15 K (cal/mol K): 34.414
Atomization energy at 0 K (kcal/mol): -1981.601885974
Atomization energy at 298.15 K (kcal/mol): -1994.9314321521
Atomization enthalpy at 298.15 K (kcal/mol): -2006.78633218
Atomization free energy at 298.15 K (kcal/mol): -1839.036233737