Molecule SMILES: CC12CC(C1)OCOC2
Rotational constants A, B, C (GHz): 2.72347, 1.67105, 1.2925
Dipole moment mu (Debye): 1.9908
Isotropic polarizability alpha (Bohr^3): 77.52
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0805
HOMO-LUMO gap (Hartree): 0.3297
Electronic spatial extent r2 (Bohr^2): 1052.6399
Zero-point vibrational energy (Hartree): 0.184432
Internal energy at 0 K (Hartree): -424.216221
Internal energy at 298.15 K (Hartree): -424.208457
Enthalpy at 298.15 K (Hartree): -424.207512
Free energy at 298.15 K (Hartree): -424.247782
Heat capacity at 298.15 K (cal/mol K): 32.01
Atomization energy at 0 K (kcal/mol): -1980.6587399471
Atomization energy at 298.15 K (kcal/mol): -1994.4507602581
Atomization enthalpy at 298.15 K (kcal/mol): -2006.3050327771
Atomization free energy at 298.15 K (kcal/mol): -1837.581667875