Molecule SMILES: c1cnc(c(=O)cn1)N
Rotational constants A, B, C (GHz): 2.75582, 1.76803, 1.07704
Dipole moment mu (Debye): 2.7017
Isotropic polarizability alpha (Bohr^3): 81.93
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): -0.082
HOMO-LUMO gap (Hartree): 0.1445
Electronic spatial extent r2 (Bohr^2): 1027.9631
Zero-point vibrational energy (Hartree): 0.103116
Internal energy at 0 K (Hartree): -432.90549
Internal energy at 298.15 K (Hartree): -432.898242
Enthalpy at 298.15 K (Hartree): -432.897298
Free energy at 298.15 K (Hartree): -432.937359
Heat capacity at 298.15 K (cal/mol K): 27.609
Atomization energy at 0 K (kcal/mol): -1477.220819427
Atomization energy at 298.15 K (kcal/mol): -1485.115510156
Atomization enthalpy at 298.15 K (kcal/mol): -1492.819438149
Atomization free energy at 298.15 K (kcal/mol): -1380.467089244