Molecule SMILES: CN1C2COC(=N)CC12
Rotational constants A, B, C (GHz): 2.58948, 1.51508, 1.40067
Dipole moment mu (Debye): 2.398
Isotropic polarizability alpha (Bohr^3): 76.85
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.2541
Electronic spatial extent r2 (Bohr^2): 1036.0811
Zero-point vibrational energy (Hartree): 0.160489
Internal energy at 0 K (Hartree): -419.187327
Internal energy at 298.15 K (Hartree): -419.178889
Enthalpy at 298.15 K (Hartree): -419.177944
Free energy at 298.15 K (Hartree): -419.220769
Heat capacity at 298.15 K (cal/mol K): 31.401
Atomization energy at 0 K (kcal/mol): -1801.995004976
Atomization energy at 298.15 K (kcal/mol): -1813.586351224
Atomization enthalpy at 298.15 K (kcal/mol): -1824.254631733
Atomization free energy at 298.15 K (kcal/mol): -1673.109048939