Molecule SMILES: CC12OC(N)=NC1C2N
Rotational constants A, B, C (GHz): 2.49966, 1.61538, 1.32159
Dipole moment mu (Debye): 2.6693
Isotropic polarizability alpha (Bohr^3): 72.12
HOMO energy (Hartree): -0.2186
LUMO energy (Hartree): 0.0481
HOMO-LUMO gap (Hartree): 0.2668
Electronic spatial extent r2 (Bohr^2): 1042.7612
Zero-point vibrational energy (Hartree): 0.148855
Internal energy at 0 K (Hartree): -435.26893
Internal energy at 298.15 K (Hartree): -435.260304
Enthalpy at 298.15 K (Hartree): -435.25936
Free energy at 298.15 K (Hartree): -435.301579
Heat capacity at 298.15 K (cal/mol K): 33.319
Atomization energy at 0 K (kcal/mol): -1704.597450559
Atomization energy at 298.15 K (kcal/mol): -1715.181644862
Atomization enthalpy at 298.15 K (kcal/mol): -1725.257556875
Atomization free energy at 298.15 K (kcal/mol): -1581.591253852