Molecule SMILES: c1cnc(nc1N)C=O
Rotational constants A, B, C (GHz): 3.74683, 1.22594, 0.92398
Dipole moment mu (Debye): 6.4282
Isotropic polarizability alpha (Bohr^3): 74.29
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0694
HOMO-LUMO gap (Hartree): 0.1801
Electronic spatial extent r2 (Bohr^2): 1172.3998
Zero-point vibrational energy (Hartree): 0.102599
Internal energy at 0 K (Hartree): -432.937431
Internal energy at 298.15 K (Hartree): -432.929827
Enthalpy at 298.15 K (Hartree): -432.928882
Free energy at 298.15 K (Hartree): -432.969706
Heat capacity at 298.15 K (cal/mol K): 28.118
Atomization energy at 0 K (kcal/mol): -1497.264084396
Atomization energy at 298.15 K (kcal/mol): -1504.935381921
Atomization enthalpy at 298.15 K (kcal/mol): -1512.638682405
Atomization free energy at 298.15 K (kcal/mol): -1400.765122867