Molecule SMILES: c1c(cnc(=O)cn1)N
Rotational constants A, B, C (GHz): 3.24075, 1.42974, 1.08929
Dipole moment mu (Debye): 5.8045
Isotropic polarizability alpha (Bohr^3): 78.32
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): -0.0748
HOMO-LUMO gap (Hartree): 0.1494
Electronic spatial extent r2 (Bohr^2): 1059.016
Zero-point vibrational energy (Hartree): 0.10188
Internal energy at 0 K (Hartree): -432.888335
Internal energy at 298.15 K (Hartree): -432.880744
Enthalpy at 298.15 K (Hartree): -432.8798
Free energy at 298.15 K (Hartree): -432.92038
Heat capacity at 298.15 K (cal/mol K): 28.694
Atomization energy at 0 K (kcal/mol): -1466.455902532
Atomization energy at 298.15 K (kcal/mol): -1474.135357674
Atomization enthalpy at 298.15 K (kcal/mol): -1481.839285667
Atomization free energy at 298.15 K (kcal/mol): -1369.812613933