Molecule SMILES: CC1=COC(=N)C(N)=N1
Rotational constants A, B, C (GHz): 3.11832, 1.45247, 0.99711
Dipole moment mu (Debye): 0.5047
Isotropic polarizability alpha (Bohr^3): 79.65
HOMO energy (Hartree): -0.1985
LUMO energy (Hartree): -0.0354
HOMO-LUMO gap (Hartree): 0.1631
Electronic spatial extent r2 (Bohr^2): 1147.407
Zero-point vibrational energy (Hartree): 0.124957
Internal energy at 0 K (Hartree): -434.112037
Internal energy at 298.15 K (Hartree): -434.103577
Enthalpy at 298.15 K (Hartree): -434.102633
Free energy at 298.15 K (Hartree): -434.144996
Heat capacity at 298.15 K (cal/mol K): 31.73
Atomization energy at 0 K (kcal/mol): -1606.488300936
Atomization energy at 298.15 K (kcal/mol): -1615.399556245
Atomization enthalpy at 298.15 K (kcal/mol): -1624.289476248
Atomization free energy at 298.15 K (kcal/mol): -1497.047593791