Molecule SMILES: CNc1c(=O)ncon1
Rotational constants A, B, C (GHz): 2.79891, 1.58463, 1.01823
Dipole moment mu (Debye): 2.4547
Isotropic polarizability alpha (Bohr^3): 68.07
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): -0.0616
HOMO-LUMO gap (Hartree): 0.1832
Electronic spatial extent r2 (Bohr^2): 1091.1279
Zero-point vibrational energy (Hartree): 0.101359
Internal energy at 0 K (Hartree): -470.007121
Internal energy at 298.15 K (Hartree): -469.999053
Enthalpy at 298.15 K (Hartree): -469.998109
Free energy at 298.15 K (Hartree): -470.040532
Heat capacity at 298.15 K (cal/mol K): 28.381
Atomization energy at 0 K (kcal/mol): -1404.319333843
Atomization energy at 298.15 K (kcal/mol): -1411.698839683
Atomization enthalpy at 298.15 K (kcal/mol): -1419.402767676
Atomization free energy at 298.15 K (kcal/mol): -1308.277198866