Molecule SMILES: c1cnn2c1NC(=O)C2
Rotational constants A, B, C (GHz): 5.07404, 1.34451, 1.07005
Dipole moment mu (Debye): 2.1164
Isotropic polarizability alpha (Bohr^3): 69.32
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): -0.0155
HOMO-LUMO gap (Hartree): 0.2093
Electronic spatial extent r2 (Bohr^2): 1029.5713
Zero-point vibrational energy (Hartree): 0.104484
Internal energy at 0 K (Hartree): -432.920711
Internal energy at 298.15 K (Hartree): -432.91405
Enthalpy at 298.15 K (Hartree): -432.913106
Free energy at 298.15 K (Hartree): -432.95194
Heat capacity at 298.15 K (cal/mol K): 25.518
Atomization energy at 0 K (kcal/mol): -1486.772133916
Atomization energy at 298.15 K (kcal/mol): -1495.035172428
Atomization enthalpy at 298.15 K (kcal/mol): -1502.7391004211
Atomization free energy at 298.15 K (kcal/mol): -1389.616797973