Molecule SMILES: CN1C2COC(=N)C12C
Rotational constants A, B, C (GHz): 2.04559, 1.88536, 1.47934
Dipole moment mu (Debye): 2.6033
Isotropic polarizability alpha (Bohr^3): 77.29
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0172
HOMO-LUMO gap (Hartree): 0.2545
Electronic spatial extent r2 (Bohr^2): 1016.833
Zero-point vibrational energy (Hartree): 0.159566
Internal energy at 0 K (Hartree): -419.202071
Internal energy at 298.15 K (Hartree): -419.193478
Enthalpy at 298.15 K (Hartree): -419.192534
Free energy at 298.15 K (Hartree): -419.234861
Heat capacity at 298.15 K (cal/mol K): 32.612
Atomization energy at 0 K (kcal/mol): -1811.246997672
Atomization energy at 298.15 K (kcal/mol): -1822.741080025
Atomization enthalpy at 298.15 K (kcal/mol): -1833.409988043
Atomization free energy at 298.15 K (kcal/mol): -1681.951905767