Molecule SMILES: CC1OC(=N)C1N1CC1
Rotational constants A, B, C (GHz): 2.28839, 1.64406, 1.14043
Dipole moment mu (Debye): 1.4937
Isotropic polarizability alpha (Bohr^3): 76.6
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0195
HOMO-LUMO gap (Hartree): 0.2558
Electronic spatial extent r2 (Bohr^2): 1119.6924
Zero-point vibrational energy (Hartree): 0.159264
Internal energy at 0 K (Hartree): -419.174452
Internal energy at 298.15 K (Hartree): -419.165769
Enthalpy at 298.15 K (Hartree): -419.164825
Free energy at 298.15 K (Hartree): -419.208092
Heat capacity at 298.15 K (cal/mol K): 32.324
Atomization energy at 0 K (kcal/mol): -1793.915826601
Atomization energy at 298.15 K (kcal/mol): -1805.3534331441
Atomization enthalpy at 298.15 K (kcal/mol): -1816.022341162
Atomization free energy at 298.15 K (kcal/mol): -1665.154117346