Molecule SMILES: CCC1C(CC#N)N1C
Rotational constants A, B, C (GHz): 2.66552, 0.99519, 0.83062
Dipole moment mu (Debye): 4.5035
Isotropic polarizability alpha (Bohr^3): 83.51
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.2634
Electronic spatial extent r2 (Bohr^2): 1458.7819
Zero-point vibrational energy (Hartree): 0.18119
Internal energy at 0 K (Hartree): -383.25516
Internal energy at 298.15 K (Hartree): -383.244881
Enthalpy at 298.15 K (Hartree): -383.243936
Free energy at 298.15 K (Hartree): -383.291247
Heat capacity at 298.15 K (cal/mol K): 36.613
Atomization energy at 0 K (kcal/mol): -1980.8940558221
Atomization energy at 298.15 K (kcal/mol): -1993.1078909981
Atomization enthalpy at 298.15 K (kcal/mol): -2004.962163517
Atomization free energy at 298.15 K (kcal/mol): -1840.5529229901