Molecule SMILES: OC1C2NC(C#N)C12
Rotational constants A, B, C (GHz): 3.61233, 1.90121, 1.57163
Dipole moment mu (Debye): 5.6616
Isotropic polarizability alpha (Bohr^3): 61.01
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.2526
Electronic spatial extent r2 (Bohr^2): 813.6585
Zero-point vibrational energy (Hartree): 0.108208
Internal energy at 0 K (Hartree): -378.67019
Internal energy at 298.15 K (Hartree): -378.663367
Enthalpy at 298.15 K (Hartree): -378.662423
Free energy at 298.15 K (Hartree): -378.701221
Heat capacity at 298.15 K (cal/mol K): 25.924
Atomization energy at 0 K (kcal/mol): -1382.020174019
Atomization energy at 298.15 K (kcal/mol): -1390.181556073
Atomization enthalpy at 298.15 K (kcal/mol): -1397.886111575
Atomization free energy at 298.15 K (kcal/mol): -1287.490335732