Molecule SMILES: CC1(C)OC2COC1C2
Rotational constants A, B, C (GHz): 2.69472, 1.70512, 1.52414
Dipole moment mu (Debye): 1.1986
Isotropic polarizability alpha (Bohr^3): 76.93
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0857
HOMO-LUMO gap (Hartree): 0.3251
Electronic spatial extent r2 (Bohr^2): 998.0911
Zero-point vibrational energy (Hartree): 0.183437
Internal energy at 0 K (Hartree): -424.239083
Internal energy at 298.15 K (Hartree): -424.231029
Enthalpy at 298.15 K (Hartree): -424.230085
Free energy at 298.15 K (Hartree): -424.271002
Heat capacity at 298.15 K (cal/mol K): 32.751
Atomization energy at 0 K (kcal/mol): -1995.0048507051
Atomization energy at 298.15 K (kcal/mol): -2008.614893406
Atomization enthalpy at 298.15 K (kcal/mol): -2020.469793434
Atomization free energy at 298.15 K (kcal/mol): -1852.152426855