Molecule SMILES: Cn1c(nc(=O)cn1)N
Rotational constants A, B, C (GHz): 3.22003, 1.48256, 1.02291
Dipole moment mu (Debye): 7.0612
Isotropic polarizability alpha (Bohr^3): 72.59
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): -0.0419
HOMO-LUMO gap (Hartree): 0.1873
Electronic spatial extent r2 (Bohr^2): 1095.5299
Zero-point vibrational energy (Hartree): 0.114258
Internal energy at 0 K (Hartree): -450.160453
Internal energy at 298.15 K (Hartree): -450.152451
Enthalpy at 298.15 K (Hartree): -450.151507
Free energy at 298.15 K (Hartree): -450.193067
Heat capacity at 298.15 K (cal/mol K): 29.69
Atomization energy at 0 K (kcal/mol): -1488.265605336
Atomization energy at 298.15 K (kcal/mol): -1496.575079514
Atomization enthalpy at 298.15 K (kcal/mol): -1504.872003512
Atomization free energy at 298.15 K (kcal/mol): -1384.985781553