Molecule SMILES: CC1(CCCCN1)C#N
Rotational constants A, B, C (GHz): 2.23949, 1.41434, 1.33332
Dipole moment mu (Debye): 4.4219
Isotropic polarizability alpha (Bohr^3): 81.87
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0365
HOMO-LUMO gap (Hartree): 0.2717
Electronic spatial extent r2 (Bohr^2): 1134.0085
Zero-point vibrational energy (Hartree): 0.184684
Internal energy at 0 K (Hartree): -383.300538
Internal energy at 298.15 K (Hartree): -383.291791
Enthalpy at 298.15 K (Hartree): -383.290846
Free energy at 298.15 K (Hartree): -383.33337
Heat capacity at 298.15 K (cal/mol K): 34.364
Atomization energy at 0 K (kcal/mol): -2009.3691592241
Atomization energy at 298.15 K (kcal/mol): -2022.5443381881
Atomization enthalpy at 298.15 K (kcal/mol): -2034.398610707
Atomization free energy at 298.15 K (kcal/mol): -1866.9854845971