Molecule SMILES: c1cnc(nc1O)C=O
Rotational constants A, B, C (GHz): 3.06452, 1.38983, 0.95618
Dipole moment mu (Debye): 3.3178
Isotropic polarizability alpha (Bohr^3): 69.27
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): -0.0825
HOMO-LUMO gap (Hartree): 0.1789
Electronic spatial extent r2 (Bohr^2): 1119.161
Zero-point vibrational energy (Hartree): 0.090853
Internal energy at 0 K (Hartree): -452.81797
Internal energy at 298.15 K (Hartree): -452.810902
Enthalpy at 298.15 K (Hartree): -452.809957
Free energy at 298.15 K (Hartree): -452.849905
Heat capacity at 298.15 K (cal/mol K): 25.995
Atomization energy at 0 K (kcal/mol): -1434.572170242
Atomization energy at 298.15 K (kcal/mol): -1441.691259847
Atomization enthalpy at 298.15 K (kcal/mol): -1448.801564326
Atomization free energy at 298.15 K (kcal/mol): -1344.597419786