Molecule SMILES: CC(C)C12OC3C1CC23
Rotational constants A, B, C (GHz): 2.77281, 1.55337, 1.22206
Dipole moment mu (Debye): 1.633
Isotropic polarizability alpha (Bohr^3): 81.72
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.302
Electronic spatial extent r2 (Bohr^2): 1108.1574
Zero-point vibrational energy (Hartree): 0.181547
Internal energy at 0 K (Hartree): -387.007646
Internal energy at 298.15 K (Hartree): -386.999185
Enthalpy at 298.15 K (Hartree): -386.998241
Free energy at 298.15 K (Hartree): -387.040566
Heat capacity at 298.15 K (cal/mol K): 33.352
Atomization energy at 0 K (kcal/mol): -1986.4519030351
Atomization energy at 298.15 K (kcal/mol): -1999.8071770821
Atomization enthalpy at 298.15 K (kcal/mol): -2011.66207711
Atomization free energy at 298.15 K (kcal/mol): -1844.4836393661