Molecule SMILES: Cn1nc(nn1)OC=O
Rotational constants A, B, C (GHz): 7.32308, 0.87532, 0.79168
Dipole moment mu (Debye): 4.7441
Isotropic polarizability alpha (Bohr^3): 63.32
HOMO energy (Hartree): -0.2856
LUMO energy (Hartree): -0.0425
HOMO-LUMO gap (Hartree): 0.243
Electronic spatial extent r2 (Bohr^2): 1346.5893
Zero-point vibrational energy (Hartree): 0.089129
Internal energy at 0 K (Hartree): -486.06432
Internal energy at 298.15 K (Hartree): -486.056327
Enthalpy at 298.15 K (Hartree): -486.055383
Free energy at 298.15 K (Hartree): -486.098061
Heat capacity at 298.15 K (cal/mol K): 26.683
Atomization energy at 0 K (kcal/mol): -1291.60804979
Atomization energy at 298.15 K (kcal/mol): -1298.145438552
Atomization enthalpy at 298.15 K (kcal/mol): -1305.25637054
Atomization free energy at 298.15 K (kcal/mol): -1202.15036675