Molecule SMILES: CC1=COC(=N)N=C1N
Rotational constants A, B, C (GHz): 3.11983, 1.44146, 0.99228
Dipole moment mu (Debye): 6.1009
Isotropic polarizability alpha (Bohr^3): 78.39
HOMO energy (Hartree): -0.2114
LUMO energy (Hartree): -0.0337
HOMO-LUMO gap (Hartree): 0.1777
Electronic spatial extent r2 (Bohr^2): 1146.7154
Zero-point vibrational energy (Hartree): 0.125252
Internal energy at 0 K (Hartree): -434.114883
Internal energy at 298.15 K (Hartree): -434.106575
Enthalpy at 298.15 K (Hartree): -434.105631
Free energy at 298.15 K (Hartree): -434.147631
Heat capacity at 298.15 K (cal/mol K): 31.504
Atomization energy at 0 K (kcal/mol): -1608.2741915501
Atomization energy at 298.15 K (kcal/mol): -1617.280828227
Atomization enthalpy at 298.15 K (kcal/mol): -1626.17074823
Atomization free energy at 298.15 K (kcal/mol): -1498.701080006