Molecule SMILES: C1COC(=N1)CN2CC2
Rotational constants A, B, C (GHz): 4.44427, 0.93124, 0.88204
Dipole moment mu (Debye): 0.3848
Isotropic polarizability alpha (Bohr^3): 77.48
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.2568
Electronic spatial extent r2 (Bohr^2): 1385.3538
Zero-point vibrational energy (Hartree): 0.16061
Internal energy at 0 K (Hartree): -419.1871
Internal energy at 298.15 K (Hartree): -419.178574
Enthalpy at 298.15 K (Hartree): -419.17763
Free energy at 298.15 K (Hartree): -419.221997
Heat capacity at 298.15 K (cal/mol K): 30.414
Atomization energy at 0 K (kcal/mol): -1801.852560433
Atomization energy at 298.15 K (kcal/mol): -1813.3886858891
Atomization enthalpy at 298.15 K (kcal/mol): -1824.057593907
Atomization free energy at 298.15 K (kcal/mol): -1673.879629991