Molecule SMILES: OC1C2C3NC2(C#N)C13
Rotational constants A, B, C (GHz): 3.30363, 1.39946, 1.12161
Dipole moment mu (Debye): 4.2256
Isotropic polarizability alpha (Bohr^3): 70.51
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0011
HOMO-LUMO gap (Hartree): 0.2503
Electronic spatial extent r2 (Bohr^2): 1046.5313
Zero-point vibrational energy (Hartree): 0.113359
Internal energy at 0 K (Hartree): -416.713961
Internal energy at 298.15 K (Hartree): -416.706715
Enthalpy at 298.15 K (Hartree): -416.70577
Free energy at 298.15 K (Hartree): -416.745676
Heat capacity at 298.15 K (cal/mol K): 28.016
Atomization energy at 0 K (kcal/mol): -1505.63881951
Atomization energy at 298.15 K (kcal/mol): -1514.42394551
Atomization enthalpy at 298.15 K (kcal/mol): -1522.720241999
Atomization free energy at 298.15 K (kcal/mol): -1402.4110789741