Molecule SMILES: Cn1cnc(c1C#N)O
Rotational constants A, B, C (GHz): 2.15797, 1.88209, 1.01171
Dipole moment mu (Debye): 4.7931
Isotropic polarizability alpha (Bohr^3): 72.63
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.2026
Electronic spatial extent r2 (Bohr^2): 1088.2791
Zero-point vibrational energy (Hartree): 0.102649
Internal energy at 0 K (Hartree): -432.925076
Internal energy at 298.15 K (Hartree): -432.916991
Enthalpy at 298.15 K (Hartree): -432.916047
Free energy at 298.15 K (Hartree): -432.958031
Heat capacity at 298.15 K (cal/mol K): 28.911
Atomization energy at 0 K (kcal/mol): -1489.511210701
Atomization energy at 298.15 K (kcal/mol): -1496.880676397
Atomization enthalpy at 298.15 K (kcal/mol): -1504.58460439
Atomization free energy at 298.15 K (kcal/mol): -1393.438955292