Molecule SMILES: c1nc(no1)CCC#N
Rotational constants A, B, C (GHz): 7.14244, 0.73763, 0.69271
Dipole moment mu (Debye): 4.1067
Isotropic polarizability alpha (Bohr^3): 67.25
HOMO energy (Hartree): -0.3089
LUMO energy (Hartree): -0.0415
HOMO-LUMO gap (Hartree): 0.2674
Electronic spatial extent r2 (Bohr^2): 1501.3133
Zero-point vibrational energy (Hartree): 0.10209
Internal energy at 0 K (Hartree): -432.885512
Internal energy at 298.15 K (Hartree): -432.877704
Enthalpy at 298.15 K (Hartree): -432.876759
Free energy at 298.15 K (Hartree): -432.919343
Heat capacity at 298.15 K (cal/mol K): 26.944
Atomization energy at 0 K (kcal/mol): -1464.684444625
Atomization energy at 298.15 K (kcal/mol): -1472.227730314
Atomization enthalpy at 298.15 K (kcal/mol): -1479.931030798
Atomization free energy at 298.15 K (kcal/mol): -1369.1618871001