Molecule SMILES: c1c(=O)[nH]ncn1
Rotational constants A, B, C (GHz): 5.97394, 2.93196, 1.96671
Dipole moment mu (Debye): 1.6216
Isotropic polarizability alpha (Bohr^3): 50.96
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): -0.088
HOMO-LUMO gap (Hartree): 0.1669
Electronic spatial extent r2 (Bohr^2): 579.5407
Zero-point vibrational energy (Hartree): 0.069709
Internal energy at 0 K (Hartree): -355.517745
Internal energy at 298.15 K (Hartree): -355.512683
Enthalpy at 298.15 K (Hartree): -355.511739
Free energy at 298.15 K (Hartree): -355.546612
Heat capacity at 298.15 K (cal/mol K): 18.485
Atomization energy at 0 K (kcal/mol): -1041.946064032
Atomization energy at 298.15 K (kcal/mol): -1047.657023441
Atomization enthalpy at 298.15 K (kcal/mol): -1052.990222432
Atomization free energy at 298.15 K (kcal/mol): -974.933750413