Molecule SMILES: c1c(nncn1)CO
Rotational constants A, B, C (GHz): 5.28062, 1.602, 1.23861
Dipole moment mu (Debye): 3.084
Isotropic polarizability alpha (Bohr^3): 61.33
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.0699
HOMO-LUMO gap (Hartree): 0.1656
Electronic spatial extent r2 (Bohr^2): 901.6491
Zero-point vibrational energy (Hartree): 0.096616
Internal energy at 0 K (Hartree): -394.778287
Internal energy at 298.15 K (Hartree): -394.771343
Enthalpy at 298.15 K (Hartree): -394.770398
Free energy at 298.15 K (Hartree): -394.810342
Heat capacity at 298.15 K (cal/mol K): 24.302
Atomization energy at 0 K (kcal/mol): -1301.247843048
Atomization energy at 298.15 K (kcal/mol): -1308.44411626
Atomization enthalpy at 298.15 K (kcal/mol): -1315.555048248
Atomization free energy at 298.15 K (kcal/mol): -1213.7379479441