Molecule SMILES: CC(C)C12CC1COC2
Rotational constants A, B, C (GHz): 3.02926, 1.23415, 1.04369
Dipole moment mu (Debye): 1.6603
Isotropic polarizability alpha (Bohr^3): 84.8
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.081
HOMO-LUMO gap (Hartree): 0.3277
Electronic spatial extent r2 (Bohr^2): 1262.3408
Zero-point vibrational energy (Hartree): 0.206287
Internal energy at 0 K (Hartree): -388.291296
Internal energy at 298.15 K (Hartree): -388.282159
Enthalpy at 298.15 K (Hartree): -388.281214
Free energy at 298.15 K (Hartree): -388.325055
Heat capacity at 298.15 K (cal/mol K): 35.534
Atomization energy at 0 K (kcal/mol): -2164.1022109711
Atomization energy at 298.15 K (kcal/mol): -2178.8103944221
Atomization enthalpy at 298.15 K (kcal/mol): -2191.850658951
Atomization free energy at 298.15 K (kcal/mol): -2009.2894655811