Molecule SMILES: CNc1c[nH]c(=O)nc1
Rotational constants A, B, C (GHz): 4.80949, 1.01731, 0.87607
Dipole moment mu (Debye): 6.7416
Isotropic polarizability alpha (Bohr^3): 77.11
HOMO energy (Hartree): -0.2088
LUMO energy (Hartree): -0.0544
HOMO-LUMO gap (Hartree): 0.1544
Electronic spatial extent r2 (Bohr^2): 1289.1528
Zero-point vibrational energy (Hartree): 0.126455
Internal energy at 0 K (Hartree): -434.114978
Internal energy at 298.15 K (Hartree): -434.10689
Enthalpy at 298.15 K (Hartree): -434.105946
Free energy at 298.15 K (Hartree): -434.148265
Heat capacity at 298.15 K (cal/mol K): 29.719
Atomization energy at 0 K (kcal/mol): -1608.333804905
Atomization energy at 298.15 K (kcal/mol): -1617.4784935621
Atomization enthalpy at 298.15 K (kcal/mol): -1626.368413565
Atomization free energy at 298.15 K (kcal/mol): -1499.098920712