Molecule SMILES: Cn1c(c([nH]c1=O)N)N
Rotational constants A, B, C (GHz): 2.44564, 1.62168, 0.98871
Dipole moment mu (Debye): 4.1243
Isotropic polarizability alpha (Bohr^3): 72.63
HOMO energy (Hartree): -0.1688
LUMO energy (Hartree): 0.0609
HOMO-LUMO gap (Hartree): 0.2297
Electronic spatial extent r2 (Bohr^2): 1154.4397
Zero-point vibrational energy (Hartree): 0.137029
Internal energy at 0 K (Hartree): -451.374166
Internal energy at 298.15 K (Hartree): -451.364574
Enthalpy at 298.15 K (Hartree): -451.363629
Free energy at 298.15 K (Hartree): -451.408329
Heat capacity at 298.15 K (cal/mol K): 34.535
Atomization energy at 0 K (kcal/mol): -1622.029816339
Atomization energy at 298.15 K (kcal/mol): -1631.118656695
Atomization enthalpy at 298.15 K (kcal/mol): -1640.600945194
Atomization free energy at 298.15 K (kcal/mol): -1506.351042225