Molecule SMILES: Cn1c(=O)[nH]nn1
Rotational constants A, B, C (GHz): 4.12379, 3.60526, 1.94734
Dipole moment mu (Debye): 0.4801
Isotropic polarizability alpha (Bohr^3): 48.26
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): -0.0251
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 602.5709
Zero-point vibrational energy (Hartree): 0.079764
Internal energy at 0 K (Hartree): -372.755216
Internal energy at 298.15 K (Hartree): -372.749043
Enthalpy at 298.15 K (Hartree): -372.748099
Free energy at 298.15 K (Hartree): -372.785539
Heat capacity at 298.15 K (cal/mol K): 21.082
Atomization energy at 0 K (kcal/mol): -1042.014462513
Atomization energy at 298.15 K (kcal/mol): -1047.916184658
Atomization enthalpy at 298.15 K (kcal/mol): -1053.842379654
Atomization free energy at 298.15 K (kcal/mol): -968.922214193