Molecule SMILES: c1nncn1C=O
Rotational constants A, B, C (GHz): 8.67861, 2.15306, 1.72509
Dipole moment mu (Debye): 3.4428
Isotropic polarizability alpha (Bohr^3): 49.35
HOMO energy (Hartree): -0.2798
LUMO energy (Hartree): -0.0717
HOMO-LUMO gap (Hartree): 0.2081
Electronic spatial extent r2 (Bohr^2): 642.5149
Zero-point vibrational energy (Hartree): 0.068393
Internal energy at 0 K (Hartree): -355.518342
Internal energy at 298.15 K (Hartree): -355.512942
Enthalpy at 298.15 K (Hartree): -355.511998
Free energy at 298.15 K (Hartree): -355.54774
Heat capacity at 298.15 K (cal/mol K): 18.643
Atomization energy at 0 K (kcal/mol): -1042.320686905
Atomization energy at 298.15 K (kcal/mol): -1047.819548272
Atomization enthalpy at 298.15 K (kcal/mol): -1053.152747263
Atomization free energy at 298.15 K (kcal/mol): -975.641580565