Molecule SMILES: OCC12CCN3CC1C23
Rotational constants A, B, C (GHz): 3.3258, 1.36904, 1.2011
Dipole moment mu (Debye): 0.9638
Isotropic polarizability alpha (Bohr^3): 77.48
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): 0.0762
HOMO-LUMO gap (Hartree): 0.2986
Electronic spatial extent r2 (Bohr^2): 1093.3154
Zero-point vibrational energy (Hartree): 0.173286
Internal energy at 0 K (Hartree): -403.100639
Internal energy at 298.15 K (Hartree): -403.092963
Enthalpy at 298.15 K (Hartree): -403.092019
Free energy at 298.15 K (Hartree): -403.132692
Heat capacity at 298.15 K (cal/mol K): 30.805
Atomization energy at 0 K (kcal/mol): -1896.2016761281
Atomization energy at 298.15 K (kcal/mol): -1909.1603644871
Atomization enthalpy at 298.15 K (kcal/mol): -1920.42226851
Atomization free energy at 298.15 K (kcal/mol): -1760.0667361231