Molecule SMILES: COC(C)CC1CN1C
Rotational constants A, B, C (GHz): 2.57383, 1.01408, 0.83961
Dipole moment mu (Debye): 1.8525
Isotropic polarizability alpha (Bohr^3): 86.91
HOMO energy (Hartree): -0.2145
LUMO energy (Hartree): 0.0808
HOMO-LUMO gap (Hartree): 0.2953
Electronic spatial extent r2 (Bohr^2): 1513.1435
Zero-point vibrational energy (Hartree): 0.214876
Internal energy at 0 K (Hartree): -405.508458
Internal energy at 298.15 K (Hartree): -405.49752
Enthalpy at 298.15 K (Hartree): -405.496576
Free energy at 298.15 K (Hartree): -405.545006
Heat capacity at 298.15 K (cal/mol K): 39.474
Atomization energy at 0 K (kcal/mol): -2151.4265291711
Atomization energy at 298.15 K (kcal/mol): -2165.8924941481
Atomization enthalpy at 298.15 K (kcal/mol): -2179.526382191
Atomization free energy at 298.15 K (kcal/mol): -1991.370318577