Molecule SMILES: C(=O)Nc1c(n[nH]n1)N
Rotational constants A, B, C (GHz): 3.28052, 1.41786, 1.01907
Dipole moment mu (Debye): 2.2592
Isotropic polarizability alpha (Bohr^3): 67.16
HOMO energy (Hartree): -0.2063
LUMO energy (Hartree): -0.0127
HOMO-LUMO gap (Hartree): 0.1937
Electronic spatial extent r2 (Bohr^2): 1078.168
Zero-point vibrational energy (Hartree): 0.10408
Internal energy at 0 K (Hartree): -466.215015
Internal energy at 298.15 K (Hartree): -466.207312
Enthalpy at 298.15 K (Hartree): -466.206368
Free energy at 298.15 K (Hartree): -466.247401
Heat capacity at 298.15 K (cal/mol K): 28.584
Atomization energy at 0 K (kcal/mol): -1373.89958005
Atomization energy at 298.15 K (kcal/mol): -1381.507499166
Atomization enthalpy at 298.15 K (kcal/mol): -1389.211427159
Atomization free energy at 298.15 K (kcal/mol): -1276.854058182