Molecule SMILES: NC(=O)C1C=CC2NC12
Rotational constants A, B, C (GHz): 3.31551, 1.35656, 1.20014
Dipole moment mu (Debye): 4.1866
Isotropic polarizability alpha (Bohr^3): 73.39
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): -0.0002
HOMO-LUMO gap (Hartree): 0.2319
Electronic spatial extent r2 (Bohr^2): 1056.1532
Zero-point vibrational energy (Hartree): 0.13847
Internal energy at 0 K (Hartree): -418.022167
Internal energy at 298.15 K (Hartree): -418.014611
Enthalpy at 298.15 K (Hartree): -418.013667
Free energy at 298.15 K (Hartree): -418.054538
Heat capacity at 298.15 K (cal/mol K): 29.695
Atomization energy at 0 K (kcal/mol): -1698.6982384501
Atomization energy at 298.15 K (kcal/mol): -1709.065942148
Atomization enthalpy at 298.15 K (kcal/mol): -1718.548858156
Atomization free energy at 298.15 K (kcal/mol): -1582.511182046