Molecule SMILES: CC1=COC(=N)N=C1C
Rotational constants A, B, C (GHz): 3.00631, 1.42993, 0.98077
Dipole moment mu (Debye): 5.1918
Isotropic polarizability alpha (Bohr^3): 81.46
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): -0.0557
HOMO-LUMO gap (Hartree): 0.168
Electronic spatial extent r2 (Bohr^2): 1182.8736
Zero-point vibrational energy (Hartree): 0.135775
Internal energy at 0 K (Hartree): -418.049124
Internal energy at 298.15 K (Hartree): -418.040678
Enthalpy at 298.15 K (Hartree): -418.039733
Free energy at 298.15 K (Hartree): -418.082326
Heat capacity at 298.15 K (cal/mol K): 31.539
Atomization energy at 0 K (kcal/mol): -1715.613998563
Atomization energy at 298.15 K (kcal/mol): -1725.423219251
Atomization enthalpy at 298.15 K (kcal/mol): -1734.90550775
Atomization free energy at 298.15 K (kcal/mol): -1599.9484021381