Molecule SMILES: c1cnc(=O)nc(n1)O
Rotational constants A, B, C (GHz): 2.71821, 1.78634, 1.2362
Dipole moment mu (Debye): 3.8287
Isotropic polarizability alpha (Bohr^3): 63.23
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): -0.1109
HOMO-LUMO gap (Hartree): 0.1493
Electronic spatial extent r2 (Bohr^2): 939.3371
Zero-point vibrational energy (Hartree): 0.078985
Internal energy at 0 K (Hartree): -468.836048
Internal energy at 298.15 K (Hartree): -468.829256
Enthalpy at 298.15 K (Hartree): -468.828312
Free energy at 298.15 K (Hartree): -468.867455
Heat capacity at 298.15 K (cal/mol K): 25.249
Atomization energy at 0 K (kcal/mol): -1297.3121066
Atomization energy at 298.15 K (kcal/mol): -1303.715208436
Atomization enthalpy at 298.15 K (kcal/mol): -1310.233144419
Atomization free energy at 298.15 K (kcal/mol): -1213.383405359