Molecule SMILES: CC(CC#N)CN1CC1
Rotational constants A, B, C (GHz): 4.46914, 0.69279, 0.67204
Dipole moment mu (Debye): 4.4998
Isotropic polarizability alpha (Bohr^3): 84.39
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0354
HOMO-LUMO gap (Hartree): 0.2806
Electronic spatial extent r2 (Bohr^2): 1714.3228
Zero-point vibrational energy (Hartree): 0.181676
Internal energy at 0 K (Hartree): -383.259657
Internal energy at 298.15 K (Hartree): -383.24975
Enthalpy at 298.15 K (Hartree): -383.248806
Free energy at 298.15 K (Hartree): -383.295309
Heat capacity at 298.15 K (cal/mol K): 35.679
Atomization energy at 0 K (kcal/mol): -1983.715963795
Atomization energy at 298.15 K (kcal/mol): -1996.1632323191
Atomization enthalpy at 298.15 K (kcal/mol): -2008.018132347
Atomization free energy at 298.15 K (kcal/mol): -1843.101864548