Molecule SMILES: CCC1CN(C1)CC#N
Rotational constants A, B, C (GHz): 5.83591, 0.6843, 0.64615
Dipole moment mu (Debye): 4.5395
Isotropic polarizability alpha (Bohr^3): 84.53
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.2601
Electronic spatial extent r2 (Bohr^2): 1754.0519
Zero-point vibrational energy (Hartree): 0.182246
Internal energy at 0 K (Hartree): -383.262357
Internal energy at 298.15 K (Hartree): -383.252706
Enthalpy at 298.15 K (Hartree): -383.251762
Free energy at 298.15 K (Hartree): -383.297709
Heat capacity at 298.15 K (cal/mol K): 34.776
Atomization energy at 0 K (kcal/mol): -1985.410238095
Atomization energy at 298.15 K (kcal/mol): -1998.0181489231
Atomization enthalpy at 298.15 K (kcal/mol): -2009.873048951
Atomization free energy at 298.15 K (kcal/mol): -1844.607886148