Molecule SMILES: Cc1c(ncnc1O)C
Rotational constants A, B, C (GHz): 2.38828, 1.81333, 1.04402
Dipole moment mu (Debye): 1.6248
Isotropic polarizability alpha (Bohr^3): 77.67
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): -0.0229
HOMO-LUMO gap (Hartree): 0.2254
Electronic spatial extent r2 (Bohr^2): 1112.2994
Zero-point vibrational energy (Hartree): 0.136928
Internal energy at 0 K (Hartree): -418.09303
Internal energy at 298.15 K (Hartree): -418.084574
Enthalpy at 298.15 K (Hartree): -418.083629
Free energy at 298.15 K (Hartree): -418.126295
Heat capacity at 298.15 K (cal/mol K): 31.112
Atomization energy at 0 K (kcal/mol): -1743.1654087171
Atomization energy at 298.15 K (kcal/mol): -1752.968354315
Atomization enthalpy at 298.15 K (kcal/mol): -1762.450642814
Atomization free energy at 298.15 K (kcal/mol): -1627.5393453591