Molecule SMILES: CC1C2OC(N)=NC12C
Rotational constants A, B, C (GHz): 2.45454, 1.57071, 1.27284
Dipole moment mu (Debye): 1.35
Isotropic polarizability alpha (Bohr^3): 76.36
HOMO energy (Hartree): -0.214
LUMO energy (Hartree): 0.055
HOMO-LUMO gap (Hartree): 0.269
Electronic spatial extent r2 (Bohr^2): 1089.7601
Zero-point vibrational energy (Hartree): 0.159488
Internal energy at 0 K (Hartree): -419.223888
Internal energy at 298.15 K (Hartree): -419.215064
Enthalpy at 298.15 K (Hartree): -419.21412
Free energy at 298.15 K (Hartree): -419.256844
Heat capacity at 298.15 K (cal/mol K): 33.905
Atomization energy at 0 K (kcal/mol): -1824.937361525
Atomization energy at 298.15 K (kcal/mol): -1836.286489299
Atomization enthalpy at 298.15 K (kcal/mol): -1846.955397317
Atomization free energy at 298.15 K (kcal/mol): -1695.746436114