Molecule SMILES: C1CC1CCNCC#N
Rotational constants A, B, C (GHz): 7.69621, 0.48158, 0.47279
Dipole moment mu (Debye): 4.3612
Isotropic polarizability alpha (Bohr^3): 84.99
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0235
HOMO-LUMO gap (Hartree): 0.2699
Electronic spatial extent r2 (Bohr^2): 2279.3185
Zero-point vibrational energy (Hartree): 0.182513
Internal energy at 0 K (Hartree): -383.257517
Internal energy at 298.15 K (Hartree): -383.247502
Enthalpy at 298.15 K (Hartree): -383.246558
Free energy at 298.15 K (Hartree): -383.294034
Heat capacity at 298.15 K (cal/mol K): 35.365
Atomization energy at 0 K (kcal/mol): -1982.373094535
Atomization energy at 298.15 K (kcal/mol): -1994.752592087
Atomization enthalpy at 298.15 K (kcal/mol): -2006.607492115
Atomization free energy at 298.15 K (kcal/mol): -1842.301790573