Molecule SMILES: c1cnc([nH]c1=O)C=O
Rotational constants A, B, C (GHz): 3.80784, 1.20702, 0.9165
Dipole moment mu (Debye): 0.5505
Isotropic polarizability alpha (Bohr^3): 71.07
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): -0.1041
HOMO-LUMO gap (Hartree): 0.1551
Electronic spatial extent r2 (Bohr^2): 1155.4288
Zero-point vibrational energy (Hartree): 0.09059
Internal energy at 0 K (Hartree): -452.814725
Internal energy at 298.15 K (Hartree): -452.807528
Enthalpy at 298.15 K (Hartree): -452.806584
Free energy at 298.15 K (Hartree): -452.846859
Heat capacity at 298.15 K (cal/mol K): 26.172
Atomization energy at 0 K (kcal/mol): -1432.5359035371
Atomization energy at 298.15 K (kcal/mol): -1439.5740444811
Atomization enthalpy at 298.15 K (kcal/mol): -1446.684976469
Atomization free energy at 298.15 K (kcal/mol): -1342.6860273721