Molecule SMILES: c1cc(ncc1C=O)N
Rotational constants A, B, C (GHz): 5.10777, 1.03168, 0.85859
Dipole moment mu (Debye): 5.3989
Isotropic polarizability alpha (Bohr^3): 82.96
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): -0.0495
HOMO-LUMO gap (Hartree): 0.1779
Electronic spatial extent r2 (Bohr^2): 1261.1521
Zero-point vibrational energy (Hartree): 0.11466
Internal energy at 0 K (Hartree): -416.891301
Internal energy at 298.15 K (Hartree): -416.883672
Enthalpy at 298.15 K (Hartree): -416.882728
Free energy at 298.15 K (Hartree): -416.923387
Heat capacity at 298.15 K (cal/mol K): 28.906
Atomization energy at 0 K (kcal/mol): -1616.92126557
Atomization energy at 298.15 K (kcal/mol): -1625.466055623
Atomization enthalpy at 298.15 K (kcal/mol): -1633.762979621
Atomization free energy at 298.15 K (kcal/mol): -1513.926330873