Molecule SMILES: Cc1nc(n(n1)C)O
Rotational constants A, B, C (GHz): 3.91161, 1.81928, 1.26134
Dipole moment mu (Debye): 1.8818
Isotropic polarizability alpha (Bohr^3): 63.71
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.2636
Electronic spatial extent r2 (Bohr^2): 938.5634
Zero-point vibrational energy (Hartree): 0.119609
Internal energy at 0 K (Hartree): -396.023521
Internal energy at 298.15 K (Hartree): -396.015516
Enthalpy at 298.15 K (Hartree): -396.014571
Free energy at 298.15 K (Hartree): -396.056208
Heat capacity at 298.15 K (cal/mol K): 28.052
Atomization energy at 0 K (kcal/mol): -1454.79176524
Atomization energy at 298.15 K (kcal/mol): -1463.099356891
Atomization enthalpy at 298.15 K (kcal/mol): -1471.396280889
Atomization free energy at 298.15 K (kcal/mol): -1354.307494052