Molecule SMILES: CC12CC1(C)OCOC2
Rotational constants A, B, C (GHz): 2.26086, 1.78836, 1.25972
Dipole moment mu (Debye): 1.6346
Isotropic polarizability alpha (Bohr^3): 77.87
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.3137
Electronic spatial extent r2 (Bohr^2): 1087.9264
Zero-point vibrational energy (Hartree): 0.182474
Internal energy at 0 K (Hartree): -424.215011
Internal energy at 298.15 K (Hartree): -424.206284
Enthalpy at 298.15 K (Hartree): -424.20534
Free energy at 298.15 K (Hartree): -424.247764
Heat capacity at 298.15 K (cal/mol K): 34.229
Atomization energy at 0 K (kcal/mol): -1979.8994540571
Atomization energy at 298.15 K (kcal/mol): -1993.087183201
Atomization enthalpy at 298.15 K (kcal/mol): -2004.942083229
Atomization free energy at 298.15 K (kcal/mol): -1837.5703727131