Molecule SMILES: CCCN1CC(C1)C#N
Rotational constants A, B, C (GHz): 5.21033, 0.65392, 0.6375
Dipole moment mu (Debye): 3.7804
Isotropic polarizability alpha (Bohr^3): 85.45
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.258
Electronic spatial extent r2 (Bohr^2): 1812.8298
Zero-point vibrational energy (Hartree): 0.182575
Internal energy at 0 K (Hartree): -383.266188
Internal energy at 298.15 K (Hartree): -383.256542
Enthalpy at 298.15 K (Hartree): -383.255598
Free energy at 298.15 K (Hartree): -383.301531
Heat capacity at 298.15 K (cal/mol K): 34.715
Atomization energy at 0 K (kcal/mol): -1987.814225074
Atomization energy at 298.15 K (kcal/mol): -2000.4252734471
Atomization enthalpy at 298.15 K (kcal/mol): -2012.280173475
Atomization free energy at 298.15 K (kcal/mol): -1847.006225546