Molecule SMILES: c1cncnc(c1=O)N
Rotational constants A, B, C (GHz): 2.81467, 1.73621, 1.07383
Dipole moment mu (Debye): 1.8547
Isotropic polarizability alpha (Bohr^3): 78.58
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): -0.0709
HOMO-LUMO gap (Hartree): 0.1707
Electronic spatial extent r2 (Bohr^2): 1028.678
Zero-point vibrational energy (Hartree): 0.103685
Internal energy at 0 K (Hartree): -432.917798
Internal energy at 298.15 K (Hartree): -432.910553
Enthalpy at 298.15 K (Hartree): -432.909609
Free energy at 298.15 K (Hartree): -432.950055
Heat capacity at 298.15 K (cal/mol K): 27.272
Atomization energy at 0 K (kcal/mol): -1484.944200199
Atomization energy at 298.15 K (kcal/mol): -1492.840773455
Atomization enthalpy at 298.15 K (kcal/mol): -1500.544701448
Atomization free energy at 298.15 K (kcal/mol): -1388.433943508