Molecule SMILES: c1c2c([nH]n1)CC(=O)N2
Rotational constants A, B, C (GHz): 5.10742, 1.27279, 1.02537
Dipole moment mu (Debye): 1.5352
Isotropic polarizability alpha (Bohr^3): 68.55
HOMO energy (Hartree): -0.2105
LUMO energy (Hartree): -0.0024
HOMO-LUMO gap (Hartree): 0.2081
Electronic spatial extent r2 (Bohr^2): 1060.53
Zero-point vibrational energy (Hartree): 0.104679
Internal energy at 0 K (Hartree): -432.914897
Internal energy at 298.15 K (Hartree): -432.908101
Enthalpy at 298.15 K (Hartree): -432.907157
Free energy at 298.15 K (Hartree): -432.946182
Heat capacity at 298.15 K (cal/mol K): 26.167
Atomization energy at 0 K (kcal/mol): -1483.12379659
Atomization energy at 298.15 K (kcal/mol): -1491.302121387
Atomization enthalpy at 298.15 K (kcal/mol): -1499.00604938
Atomization free energy at 298.15 K (kcal/mol): -1386.0036011511