Molecule SMILES: CC(C)COCC1CN1
Rotational constants A, B, C (GHz): 4.71243, 0.59223, 0.57007
Dipole moment mu (Debye): 2.346
Isotropic polarizability alpha (Bohr^3): 87.75
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0781
HOMO-LUMO gap (Hartree): 0.3225
Electronic spatial extent r2 (Bohr^2): 2067.0739
Zero-point vibrational energy (Hartree): 0.215847
Internal energy at 0 K (Hartree): -405.518116
Internal energy at 298.15 K (Hartree): -405.507307
Enthalpy at 298.15 K (Hartree): -405.506363
Free energy at 298.15 K (Hartree): -405.555194
Heat capacity at 298.15 K (cal/mol K): 38.69
Atomization energy at 0 K (kcal/mol): -2157.4870110931
Atomization energy at 298.15 K (kcal/mol): -2172.0339247311
Atomization enthalpy at 298.15 K (kcal/mol): -2185.667812774
Atomization free energy at 298.15 K (kcal/mol): -1997.763380269