Molecule SMILES: c1c([nH]c(n1)C=O)N
Rotational constants A, B, C (GHz): 6.98265, 1.29312, 1.09329
Dipole moment mu (Debye): 7.2132
Isotropic polarizability alpha (Bohr^3): 69.25
HOMO energy (Hartree): -0.2145
LUMO energy (Hartree): -0.0476
HOMO-LUMO gap (Hartree): 0.1669
Electronic spatial extent r2 (Bohr^2): 1000.1987
Zero-point vibrational energy (Hartree): 0.097019
Internal energy at 0 K (Hartree): -394.822424
Internal energy at 298.15 K (Hartree): -394.815315
Enthalpy at 298.15 K (Hartree): -394.814371
Free energy at 298.15 K (Hartree): -394.853727
Heat capacity at 298.15 K (cal/mol K): 25.86
Atomization energy at 0 K (kcal/mol): -1328.944207781
Atomization energy at 298.15 K (kcal/mol): -1336.036942008
Atomization enthalpy at 298.15 K (kcal/mol): -1343.148501505
Atomization free energy at 298.15 K (kcal/mol): -1240.962425909