Molecule SMILES: CN1CC2OC(=N)C12
Rotational constants A, B, C (GHz): 3.96809, 1.85076, 1.41612
Dipole moment mu (Debye): 3.1072
Isotropic polarizability alpha (Bohr^3): 66.96
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.2431
Electronic spatial extent r2 (Bohr^2): 887.6963
Zero-point vibrational energy (Hartree): 0.130958
Internal energy at 0 K (Hartree): -379.878052
Internal energy at 298.15 K (Hartree): -379.870964
Enthalpy at 298.15 K (Hartree): -379.87002
Free energy at 298.15 K (Hartree): -379.909365
Heat capacity at 298.15 K (cal/mol K): 26.634
Atomization energy at 0 K (kcal/mol): -1512.1128298631
Atomization energy at 298.15 K (kcal/mol): -1521.88502752
Atomization enthalpy at 298.15 K (kcal/mol): -1530.775575032
Atomization free energy at 298.15 K (kcal/mol): -1404.388987342