Molecule SMILES: Cc1c(ncnc1O)N
Rotational constants A, B, C (GHz): 2.41154, 1.85508, 1.05598
Dipole moment mu (Debye): 2.2746
Isotropic polarizability alpha (Bohr^3): 74.98
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): -0.0035
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 1076.0381
Zero-point vibrational energy (Hartree): 0.126696
Internal energy at 0 K (Hartree): -434.154611
Internal energy at 298.15 K (Hartree): -434.146543
Enthalpy at 298.15 K (Hartree): -434.145598
Free energy at 298.15 K (Hartree): -434.186968
Heat capacity at 298.15 K (cal/mol K): 30.823
Atomization energy at 0 K (kcal/mol): -1633.203869102
Atomization energy at 298.15 K (kcal/mol): -1642.361107939
Atomization enthalpy at 298.15 K (kcal/mol): -1651.250400433
Atomization free energy at 298.15 K (kcal/mol): -1523.385401539