Molecule SMILES: CC1(CC#N)CC1C#N
Rotational constants A, B, C (GHz): 4.66133, 0.86267, 0.82013
Dipole moment mu (Debye): 2.2539
Isotropic polarizability alpha (Bohr^3): 77.96
HOMO energy (Hartree): -0.3023
LUMO energy (Hartree): -0.0012
HOMO-LUMO gap (Hartree): 0.3011
Electronic spatial extent r2 (Bohr^2): 1374.8129
Zero-point vibrational energy (Hartree): 0.135171
Internal energy at 0 K (Hartree): -380.895373
Internal energy at 298.15 K (Hartree): -380.886206
Enthalpy at 298.15 K (Hartree): -380.885262
Free energy at 298.15 K (Hartree): -380.929624
Heat capacity at 298.15 K (cal/mol K): 33.039
Atomization energy at 0 K (kcal/mol): -1755.809715067
Atomization energy at 298.15 K (kcal/mol): -1765.1671292751
Atomization enthalpy at 298.15 K (kcal/mol): -1774.650045283
Atomization free energy at 298.15 K (kcal/mol): -1641.058399255