Molecule SMILES: CC12OC3(C)CC1C23
Rotational constants A, B, C (GHz): 4.05513, 1.96114, 1.65707
Dipole moment mu (Debye): 1.4924
Isotropic polarizability alpha (Bohr^3): 71.7
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): 0.0911
HOMO-LUMO gap (Hartree): 0.3136
Electronic spatial extent r2 (Bohr^2): 857.0134
Zero-point vibrational energy (Hartree): 0.152715
Internal energy at 0 K (Hartree): -347.755177
Internal energy at 298.15 K (Hartree): -347.747798
Enthalpy at 298.15 K (Hartree): -347.746854
Free energy at 298.15 K (Hartree): -347.786128
Heat capacity at 298.15 K (cal/mol K): 29.309
Atomization energy at 0 K (kcal/mol): -1732.216004176
Atomization energy at 298.15 K (kcal/mol): -1743.58395722
Atomization enthalpy at 298.15 K (kcal/mol): -1753.660496742
Atomization free energy at 298.15 K (kcal/mol): -1611.510255463