Molecule SMILES: Cn1cnc(=O)nc1O
Rotational constants A, B, C (GHz): 3.33331, 1.47208, 1.02773
Dipole moment mu (Debye): 7.6884
Isotropic polarizability alpha (Bohr^3): 66.79
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.0335
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 1073.7223
Zero-point vibrational energy (Hartree): 0.10259
Internal energy at 0 K (Hartree): -470.072079
Internal energy at 298.15 K (Hartree): -470.064354
Enthalpy at 298.15 K (Hartree): -470.06341
Free energy at 298.15 K (Hartree): -470.104909
Heat capacity at 298.15 K (cal/mol K): 27.823
Atomization energy at 0 K (kcal/mol): -1445.081063465
Atomization energy at 298.15 K (kcal/mol): -1452.675804892
Atomization enthalpy at 298.15 K (kcal/mol): -1460.379732885
Atomization free energy at 298.15 K (kcal/mol): -1348.674345759