Molecule SMILES: C(=O)Nc1n[nH]nn1
Rotational constants A, B, C (GHz): 6.36953, 1.49052, 1.20787
Dipole moment mu (Debye): 5.1551
Isotropic polarizability alpha (Bohr^3): 54.93
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): -0.0356
HOMO-LUMO gap (Hartree): 0.2258
Electronic spatial extent r2 (Bohr^2): 887.9354
Zero-point vibrational energy (Hartree): 0.074337
Internal energy at 0 K (Hartree): -426.899276
Internal energy at 298.15 K (Hartree): -426.89281
Enthalpy at 298.15 K (Hartree): -426.891866
Free energy at 298.15 K (Hartree): -426.931027
Heat capacity at 298.15 K (cal/mol K): 22.169
Atomization energy at 0 K (kcal/mol): -1079.961186761
Atomization energy at 298.15 K (kcal/mol): -1085.679048769
Atomization enthalpy at 298.15 K (kcal/mol): -1091.604616256
Atomization free energy at 298.15 K (kcal/mol): -1005.015276855