Molecule SMILES: Cn1cnc(nc1=O)O
Rotational constants A, B, C (GHz): 3.42146, 1.46482, 1.03227
Dipole moment mu (Debye): 3.1754
Isotropic polarizability alpha (Bohr^3): 66.48
HOMO energy (Hartree): -0.2651
LUMO energy (Hartree): -0.0496
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 1071.2729
Zero-point vibrational energy (Hartree): 0.103245
Internal energy at 0 K (Hartree): -470.090394
Internal energy at 298.15 K (Hartree): -470.0829
Enthalpy at 298.15 K (Hartree): -470.081956
Free energy at 298.15 K (Hartree): -470.122685
Heat capacity at 298.15 K (cal/mol K): 27.354
Atomization energy at 0 K (kcal/mol): -1456.5738908
Atomization energy at 298.15 K (kcal/mol): -1464.313586806
Atomization enthalpy at 298.15 K (kcal/mol): -1472.017514799
Atomization free energy at 298.15 K (kcal/mol): -1359.828945743