Molecule SMILES: OCC1OC(=N)C11CC1
Rotational constants A, B, C (GHz): 2.53423, 1.32903, 0.98347
Dipole moment mu (Debye): 1.4769
Isotropic polarizability alpha (Bohr^3): 74.14
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.278
Electronic spatial extent r2 (Bohr^2): 1216.3357
Zero-point vibrational energy (Hartree): 0.147389
Internal energy at 0 K (Hartree): -439.065868
Internal energy at 298.15 K (Hartree): -439.057238
Enthalpy at 298.15 K (Hartree): -439.056294
Free energy at 298.15 K (Hartree): -439.09943
Heat capacity at 298.15 K (cal/mol K): 32.271
Atomization energy at 0 K (kcal/mol): -1738.0493278401
Atomization energy at 298.15 K (kcal/mol): -1748.631639616
Atomization enthalpy at 298.15 K (kcal/mol): -1758.707551629
Atomization free energy at 298.15 K (kcal/mol): -1615.976237016