Molecule SMILES: CC1C2OC(N)=NC12
Rotational constants A, B, C (GHz): 3.81932, 1.84144, 1.75771
Dipole moment mu (Debye): 1.4386
Isotropic polarizability alpha (Bohr^3): 64.74
HOMO energy (Hartree): -0.2154
LUMO energy (Hartree): 0.0536
HOMO-LUMO gap (Hartree): 0.269
Electronic spatial extent r2 (Bohr^2): 824.2292
Zero-point vibrational energy (Hartree): 0.132073
Internal energy at 0 K (Hartree): -379.928065
Internal energy at 298.15 K (Hartree): -379.92085
Enthalpy at 298.15 K (Hartree): -379.919906
Free energy at 298.15 K (Hartree): -379.9593
Heat capacity at 298.15 K (cal/mol K): 27.675
Atomization energy at 0 K (kcal/mol): -1543.4964374801
Atomization energy at 298.15 K (kcal/mol): -1553.188941494
Atomization enthalpy at 298.15 K (kcal/mol): -1562.0794890061
Atomization free energy at 298.15 K (kcal/mol): -1435.723649257