Molecule SMILES: CCC1(CCN1C)C#N
Rotational constants A, B, C (GHz): 1.89712, 1.4646, 1.35877
Dipole moment mu (Debye): 3.2096
Isotropic polarizability alpha (Bohr^3): 83.04
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.2576
Electronic spatial extent r2 (Bohr^2): 1164.0208
Zero-point vibrational energy (Hartree): 0.18169
Internal energy at 0 K (Hartree): -383.268492
Internal energy at 298.15 K (Hartree): -383.258633
Enthalpy at 298.15 K (Hartree): -383.257689
Free energy at 298.15 K (Hartree): -383.303006
Heat capacity at 298.15 K (cal/mol K): 36.144
Atomization energy at 0 K (kcal/mol): -1989.26000581
Atomization energy at 298.15 K (kcal/mol): -2001.737394766
Atomization enthalpy at 298.15 K (kcal/mol): -2013.592294794
Atomization free energy at 298.15 K (kcal/mol): -1847.931801321