Molecule SMILES: c1cc(ncc1N)C=O
Rotational constants A, B, C (GHz): 5.21211, 1.01983, 0.85337
Dipole moment mu (Debye): 6.7904
Isotropic polarizability alpha (Bohr^3): 83.37
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): -0.0534
HOMO-LUMO gap (Hartree): 0.1747
Electronic spatial extent r2 (Bohr^2): 1270.6549
Zero-point vibrational energy (Hartree): 0.114243
Internal energy at 0 K (Hartree): -416.876404
Internal energy at 298.15 K (Hartree): -416.868755
Enthalpy at 298.15 K (Hartree): -416.867811
Free energy at 298.15 K (Hartree): -416.908541
Heat capacity at 298.15 K (cal/mol K): 29.03
Atomization energy at 0 K (kcal/mol): -1607.573263997
Atomization energy at 298.15 K (kcal/mol): -1616.1055038701
Atomization enthalpy at 298.15 K (kcal/mol): -1624.402427868
Atomization free energy at 298.15 K (kcal/mol): -1504.610332259