Molecule SMILES: CCC1CC(C#N)N1C
Rotational constants A, B, C (GHz): 2.99295, 0.98142, 0.8637
Dipole moment mu (Debye): 4.5206
Isotropic polarizability alpha (Bohr^3): 84.63
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.2557
Electronic spatial extent r2 (Bohr^2): 1432.4437
Zero-point vibrational energy (Hartree): 0.181915
Internal energy at 0 K (Hartree): -383.269158
Internal energy at 298.15 K (Hartree): -383.259366
Enthalpy at 298.15 K (Hartree): -383.258422
Free energy at 298.15 K (Hartree): -383.304175
Heat capacity at 298.15 K (cal/mol K): 35.648
Atomization energy at 0 K (kcal/mol): -1989.6779268041
Atomization energy at 298.15 K (kcal/mol): -2002.1973588631
Atomization enthalpy at 298.15 K (kcal/mol): -2014.052258891
Atomization free energy at 298.15 K (kcal/mol): -1848.6653593421