Molecule SMILES: CCC(C)C12CC1CO2
Rotational constants A, B, C (GHz): 3.09141, 1.07857, 0.9268
Dipole moment mu (Debye): 1.4702
Isotropic polarizability alpha (Bohr^3): 85.89
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0854
HOMO-LUMO gap (Hartree): 0.314
Electronic spatial extent r2 (Bohr^2): 1389.534
Zero-point vibrational energy (Hartree): 0.204641
Internal energy at 0 K (Hartree): -388.25723
Internal energy at 298.15 K (Hartree): -388.247548
Enthalpy at 298.15 K (Hartree): -388.246604
Free energy at 298.15 K (Hartree): -388.29189
Heat capacity at 298.15 K (cal/mol K): 36.658
Atomization energy at 0 K (kcal/mol): -2142.7254893771
Atomization energy at 298.15 K (kcal/mol): -2157.0916804231
Atomization enthalpy at 298.15 K (kcal/mol): -2170.132572461
Atomization free energy at 298.15 K (kcal/mol): -1988.4781295961