Molecule SMILES: CNc1c(=O)cnon1
Rotational constants A, B, C (GHz): 2.75942, 1.5533, 1.00006
Dipole moment mu (Debye): 2.546
Isotropic polarizability alpha (Bohr^3): 70.53
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0855
HOMO-LUMO gap (Hartree): 0.1557
Electronic spatial extent r2 (Bohr^2): 1106.6955
Zero-point vibrational energy (Hartree): 0.10023
Internal energy at 0 K (Hartree): -469.952453
Internal energy at 298.15 K (Hartree): -469.944245
Enthalpy at 298.15 K (Hartree): -469.943301
Free energy at 298.15 K (Hartree): -469.986083
Heat capacity at 298.15 K (cal/mol K): 28.946
Atomization energy at 0 K (kcal/mol): -1370.014671831
Atomization energy at 298.15 K (kcal/mol): -1377.306326411
Atomization enthalpy at 298.15 K (kcal/mol): -1385.010254404
Atomization free energy at 298.15 K (kcal/mol): -1274.109961325