Molecule SMILES: CNc1ncc(=O)[nH]n1
Rotational constants A, B, C (GHz): 5.02425, 1.0711, 0.88857
Dipole moment mu (Debye): 3.7801
Isotropic polarizability alpha (Bohr^3): 73.76
HOMO energy (Hartree): -0.2112
LUMO energy (Hartree): -0.0729
HOMO-LUMO gap (Hartree): 0.1383
Electronic spatial extent r2 (Bohr^2): 1243.9706
Zero-point vibrational energy (Hartree): 0.114402
Internal energy at 0 K (Hartree): -450.155343
Internal energy at 298.15 K (Hartree): -450.147257
Enthalpy at 298.15 K (Hartree): -450.146313
Free energy at 298.15 K (Hartree): -450.188232
Heat capacity at 298.15 K (cal/mol K): 29.432
Atomization energy at 0 K (kcal/mol): -1485.059034346
Atomization energy at 298.15 K (kcal/mol): -1493.315797768
Atomization enthalpy at 298.15 K (kcal/mol): -1501.612721766
Atomization free energy at 298.15 K (kcal/mol): -1381.951775538