Molecule SMILES: C1Cn2c(nc(n2)O)N1
Rotational constants A, B, C (GHz): 4.93317, 1.30372, 1.05029
Dipole moment mu (Debye): 4.4789
Isotropic polarizability alpha (Bohr^3): 67.09
HOMO energy (Hartree): -0.2055
LUMO energy (Hartree): 0.0364
HOMO-LUMO gap (Hartree): 0.2419
Electronic spatial extent r2 (Bohr^2): 1072.9981
Zero-point vibrational energy (Hartree): 0.117215
Internal energy at 0 K (Hartree): -450.151783
Internal energy at 298.15 K (Hartree): -450.144898
Enthalpy at 298.15 K (Hartree): -450.143954
Free energy at 298.15 K (Hartree): -450.183081
Heat capacity at 298.15 K (cal/mol K): 26.476
Atomization energy at 0 K (kcal/mol): -1482.825102306
Atomization energy at 298.15 K (kcal/mol): -1491.835504037
Atomization enthalpy at 298.15 K (kcal/mol): -1500.132428035
Atomization free energy at 298.15 K (kcal/mol): -1378.719476679