Molecule SMILES: Cc1ncc(c(=O)o1)N
Rotational constants A, B, C (GHz): 3.29026, 1.42548, 1.00161
Dipole moment mu (Debye): 2.1184
Isotropic polarizability alpha (Bohr^3): 75.06
HOMO energy (Hartree): -0.2132
LUMO energy (Hartree): -0.0453
HOMO-LUMO gap (Hartree): 0.1679
Electronic spatial extent r2 (Bohr^2): 1127.615
Zero-point vibrational energy (Hartree): 0.113048
Internal energy at 0 K (Hartree): -454.018785
Internal energy at 298.15 K (Hartree): -454.010688
Enthalpy at 298.15 K (Hartree): -454.009744
Free energy at 298.15 K (Hartree): -454.051327
Heat capacity at 298.15 K (cal/mol K): 30.313
Atomization energy at 0 K (kcal/mol): -1560.242770163
Atomization energy at 298.15 K (kcal/mol): -1568.4932584951
Atomization enthalpy at 298.15 K (kcal/mol): -1576.790182493
Atomization free energy at 298.15 K (kcal/mol): -1457.277955898