Molecule SMILES: C1CC1NCC#N
Rotational constants A, B, C (GHz): 10.31662, 1.15692, 1.11966
Dipole moment mu (Debye): 4.2414
Isotropic polarizability alpha (Bohr^3): 62.18
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.024
HOMO-LUMO gap (Hartree): 0.2622
Electronic spatial extent r2 (Bohr^2): 1026.7322
Zero-point vibrational energy (Hartree): 0.125443
Internal energy at 0 K (Hartree): -304.679494
Internal energy at 298.15 K (Hartree): -304.672165
Enthalpy at 298.15 K (Hartree): -304.671221
Free energy at 298.15 K (Hartree): -304.711474
Heat capacity at 298.15 K (cal/mol K): 25.874
Atomization energy at 0 K (kcal/mol): -1428.039801552
Atomization energy at 298.15 K (kcal/mol): -1436.772216796
Atomization enthalpy at 298.15 K (kcal/mol): -1445.070395812
Atomization free energy at 298.15 K (kcal/mol): -1330.117649611