Molecule SMILES: CCN1C(C)C1CC#N
Rotational constants A, B, C (GHz): 2.05109, 1.27897, 0.90793
Dipole moment mu (Debye): 4.3371
Isotropic polarizability alpha (Bohr^3): 83.64
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0327
HOMO-LUMO gap (Hartree): 0.2633
Electronic spatial extent r2 (Bohr^2): 1357.2786
Zero-point vibrational energy (Hartree): 0.181103
Internal energy at 0 K (Hartree): -383.258421
Internal energy at 298.15 K (Hartree): -383.248208
Enthalpy at 298.15 K (Hartree): -383.247264
Free energy at 298.15 K (Hartree): -383.294202
Heat capacity at 298.15 K (cal/mol K): 36.69
Atomization energy at 0 K (kcal/mol): -1982.940362671
Atomization energy at 298.15 K (kcal/mol): -1995.195613441
Atomization enthalpy at 298.15 K (kcal/mol): -2007.050513469
Atomization free energy at 298.15 K (kcal/mol): -1842.407212085