Molecule SMILES: CNc1c(=O)[nH]ccn1
Rotational constants A, B, C (GHz): 2.74069, 1.56467, 1.00225
Dipole moment mu (Debye): 1.1999
Isotropic polarizability alpha (Bohr^3): 78.73
HOMO energy (Hartree): -0.1936
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.1687
Electronic spatial extent r2 (Bohr^2): 1136.045
Zero-point vibrational energy (Hartree): 0.126694
Internal energy at 0 K (Hartree): -434.138178
Internal energy at 298.15 K (Hartree): -434.129909
Enthalpy at 298.15 K (Hartree): -434.128965
Free energy at 298.15 K (Hartree): -434.17184
Heat capacity at 298.15 K (cal/mol K): 30.087
Atomization energy at 0 K (kcal/mol): -1622.892013705
Atomization energy at 298.15 K (kcal/mol): -1631.923123233
Atomization enthalpy at 298.15 K (kcal/mol): -1640.813043236
Atomization free energy at 298.15 K (kcal/mol): -1513.892445387