Molecule SMILES: CC(=N)OC1=NNC=C1
Rotational constants A, B, C (GHz): 4.88894, 1.03796, 0.86287
Dipole moment mu (Debye): 3.9428
Isotropic polarizability alpha (Bohr^3): 72.92
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.2453
Electronic spatial extent r2 (Bohr^2): 1295.2829
Zero-point vibrational energy (Hartree): 0.125296
Internal energy at 0 K (Hartree): -434.093965
Internal energy at 298.15 K (Hartree): -434.085641
Enthalpy at 298.15 K (Hartree): -434.084697
Free energy at 298.15 K (Hartree): -434.128672
Heat capacity at 298.15 K (cal/mol K): 30.084
Atomization energy at 0 K (kcal/mol): -1595.147958288
Atomization energy at 298.15 K (kcal/mol): -1604.144554821
Atomization enthalpy at 298.15 K (kcal/mol): -1613.034474824
Atomization free energy at 298.15 K (kcal/mol): -1486.804136875