Molecule SMILES: c1cnc([nH]1)C(=O)C=O
Rotational constants A, B, C (GHz): 4.5469, 1.09167, 0.88031
Dipole moment mu (Debye): 5.4165
Isotropic polarizability alpha (Bohr^3): 71.52
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): -0.1017
HOMO-LUMO gap (Hartree): 0.1459
Electronic spatial extent r2 (Bohr^2): 1202.2971
Zero-point vibrational energy (Hartree): 0.09011
Internal energy at 0 K (Hartree): -452.799239
Internal energy at 298.15 K (Hartree): -452.791706
Enthalpy at 298.15 K (Hartree): -452.790762
Free energy at 298.15 K (Hartree): -452.832151
Heat capacity at 298.15 K (cal/mol K): 26.483
Atomization energy at 0 K (kcal/mol): -1422.818299163
Atomization energy at 298.15 K (kcal/mol): -1429.645597083
Atomization enthalpy at 298.15 K (kcal/mol): -1436.756529071
Atomization free energy at 298.15 K (kcal/mol): -1333.456625