Molecule SMILES: CCC(C)C(O)C1CN1
Rotational constants A, B, C (GHz): 3.13794, 0.89559, 0.74278
Dipole moment mu (Debye): 1.5617
Isotropic polarizability alpha (Bohr^3): 85.66
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0718
HOMO-LUMO gap (Hartree): 0.3171
Electronic spatial extent r2 (Bohr^2): 1610.1314
Zero-point vibrational energy (Hartree): 0.215838
Internal energy at 0 K (Hartree): -405.524308
Internal energy at 298.15 K (Hartree): -405.513376
Enthalpy at 298.15 K (Hartree): -405.512432
Free energy at 298.15 K (Hartree): -405.560794
Heat capacity at 298.15 K (cal/mol K): 39.992
Atomization energy at 0 K (kcal/mol): -2161.3725468211
Atomization energy at 298.15 K (kcal/mol): -2175.8422768521
Atomization enthalpy at 298.15 K (kcal/mol): -2189.476164895
Atomization free energy at 298.15 K (kcal/mol): -2001.277430669