Molecule SMILES: OCC12CC3CN(C1)C23
Rotational constants A, B, C (GHz): 3.65763, 1.32848, 1.19968
Dipole moment mu (Debye): 2.0403
Isotropic polarizability alpha (Bohr^3): 78.01
HOMO energy (Hartree): -0.2029
LUMO energy (Hartree): 0.0633
HOMO-LUMO gap (Hartree): 0.2663
Electronic spatial extent r2 (Bohr^2): 1094.0327
Zero-point vibrational energy (Hartree): 0.172459
Internal energy at 0 K (Hartree): -403.076853
Internal energy at 298.15 K (Hartree): -403.069088
Enthalpy at 298.15 K (Hartree): -403.068144
Free energy at 298.15 K (Hartree): -403.109092
Heat capacity at 298.15 K (cal/mol K): 30.838
Atomization energy at 0 K (kcal/mol): -1881.2757470541
Atomization energy at 298.15 K (kcal/mol): -1894.1785871121
Atomization enthalpy at 298.15 K (kcal/mol): -1905.440491135
Atomization free energy at 298.15 K (kcal/mol): -1745.257523723