Molecule SMILES: OC1C2NCC12C#N
Rotational constants A, B, C (GHz): 3.74564, 1.73125, 1.43821
Dipole moment mu (Debye): 4.4787
Isotropic polarizability alpha (Bohr^3): 63.28
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): 0.0091
HOMO-LUMO gap (Hartree): 0.2643
Electronic spatial extent r2 (Bohr^2): 860.0363
Zero-point vibrational energy (Hartree): 0.108567
Internal energy at 0 K (Hartree): -378.679479
Internal energy at 298.15 K (Hartree): -378.672606
Enthalpy at 298.15 K (Hartree): -378.671662
Free energy at 298.15 K (Hartree): -378.710481
Heat capacity at 298.15 K (cal/mol K): 26.059
Atomization energy at 0 K (kcal/mol): -1387.84910512
Atomization energy at 298.15 K (kcal/mol): -1395.979111724
Atomization enthalpy at 298.15 K (kcal/mol): -1403.683667226
Atomization free energy at 298.15 K (kcal/mol): -1293.301069072