Molecule SMILES: Cn1c(n[nH]c1=O)N
Rotational constants A, B, C (GHz): 3.48322, 2.19421, 1.36119
Dipole moment mu (Debye): 3.8274
Isotropic polarizability alpha (Bohr^3): 59.35
HOMO energy (Hartree): -0.2036
LUMO energy (Hartree): 0.0433
HOMO-LUMO gap (Hartree): 0.2468
Electronic spatial extent r2 (Bohr^2): 845.8876
Zero-point vibrational energy (Hartree): 0.109007
Internal energy at 0 K (Hartree): -412.085785
Internal energy at 298.15 K (Hartree): -412.078005
Enthalpy at 298.15 K (Hartree): -412.077061
Free energy at 298.15 K (Hartree): -412.117755
Heat capacity at 298.15 K (cal/mol K): 27.746
Atomization energy at 0 K (kcal/mol): -1345.258814272
Atomization energy at 298.15 K (kcal/mol): -1352.818415195
Atomization enthalpy at 298.15 K (kcal/mol): -1360.522970697
Atomization free energy at 298.15 K (kcal/mol): -1250.701993098