Molecule SMILES: CNc1[nH]c(cn1)C=O
Rotational constants A, B, C (GHz): 4.70267, 0.93608, 0.78664
Dipole moment mu (Debye): 6.5312
Isotropic polarizability alpha (Bohr^3): 80.56
HOMO energy (Hartree): -0.2053
LUMO energy (Hartree): -0.036
HOMO-LUMO gap (Hartree): 0.1692
Electronic spatial extent r2 (Bohr^2): 1390.8278
Zero-point vibrational energy (Hartree): 0.125336
Internal energy at 0 K (Hartree): -434.117352
Internal energy at 298.15 K (Hartree): -434.108706
Enthalpy at 298.15 K (Hartree): -434.107761
Free energy at 298.15 K (Hartree): -434.150979
Heat capacity at 298.15 K (cal/mol K): 30.783
Atomization energy at 0 K (kcal/mol): -1609.823511271
Atomization energy at 298.15 K (kcal/mol): -1618.618049906
Atomization enthalpy at 298.15 K (kcal/mol): -1627.5073424
Atomization free energy at 298.15 K (kcal/mol): -1500.801980138