Molecule SMILES: CNc1cn[nH]c1C=O
Rotational constants A, B, C (GHz): 2.78036, 1.2744, 0.88048
Dipole moment mu (Debye): 3.8696
Isotropic polarizability alpha (Bohr^3): 79.13
HOMO energy (Hartree): -0.2103
LUMO energy (Hartree): -0.052
HOMO-LUMO gap (Hartree): 0.1583
Electronic spatial extent r2 (Bohr^2): 1260.8459
Zero-point vibrational energy (Hartree): 0.125637
Internal energy at 0 K (Hartree): -434.091721
Internal energy at 298.15 K (Hartree): -434.08318
Enthalpy at 298.15 K (Hartree): -434.082235
Free energy at 298.15 K (Hartree): -434.125225
Heat capacity at 298.15 K (cal/mol K): 30.593
Atomization energy at 0 K (kcal/mol): -1593.739828092
Atomization energy at 298.15 K (kcal/mol): -1602.600255172
Atomization enthalpy at 298.15 K (kcal/mol): -1611.489547666
Atomization free energy at 298.15 K (kcal/mol): -1484.641113352