Molecule SMILES: OC12CC(C1)COCC2
Rotational constants A, B, C (GHz): 2.68102, 1.62256, 1.25977
Dipole moment mu (Debye): 0.336
Isotropic polarizability alpha (Bohr^3): 77.55
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.3242
Electronic spatial extent r2 (Bohr^2): 1060.3854
Zero-point vibrational energy (Hartree): 0.184787
Internal energy at 0 K (Hartree): -424.219915
Internal energy at 298.15 K (Hartree): -424.212151
Enthalpy at 298.15 K (Hartree): -424.211207
Free energy at 298.15 K (Hartree): -424.251448
Heat capacity at 298.15 K (cal/mol K): 32.332
Atomization energy at 0 K (kcal/mol): -1982.9767581931
Atomization energy at 298.15 K (kcal/mol): -1996.7687785041
Atomization enthalpy at 298.15 K (kcal/mol): -2008.623678532
Atomization free energy at 298.15 K (kcal/mol): -1839.8821158691