Molecule SMILES: c1c(ncnc1O)N
Rotational constants A, B, C (GHz): 4.26969, 1.87329, 1.30273
Dipole moment mu (Debye): 2.1384
Isotropic polarizability alpha (Bohr^3): 63.54
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): -0.0076
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 860.4022
Zero-point vibrational energy (Hartree): 0.098893
Internal energy at 0 K (Hartree): -394.861157
Internal energy at 298.15 K (Hartree): -394.854718
Enthalpy at 298.15 K (Hartree): -394.853774
Free energy at 298.15 K (Hartree): -394.89148
Heat capacity at 298.15 K (cal/mol K): 25.046
Atomization energy at 0 K (kcal/mol): -1353.249513878
Atomization energy at 298.15 K (kcal/mol): -1360.762679135
Atomization enthalpy at 298.15 K (kcal/mol): -1367.874238632
Atomization free energy at 298.15 K (kcal/mol): -1264.652773186