Molecule SMILES: CC(C)N1CC1CC#N
Rotational constants A, B, C (GHz): 2.21661, 1.1268, 0.93383
Dipole moment mu (Debye): 3.989
Isotropic polarizability alpha (Bohr^3): 83.49
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.2621
Electronic spatial extent r2 (Bohr^2): 1374.5342
Zero-point vibrational energy (Hartree): 0.181113
Internal energy at 0 K (Hartree): -383.255155
Internal energy at 298.15 K (Hartree): -383.245179
Enthalpy at 298.15 K (Hartree): -383.244235
Free energy at 298.15 K (Hartree): -383.291265
Heat capacity at 298.15 K (cal/mol K): 36.519
Atomization energy at 0 K (kcal/mol): -1980.890918277
Atomization energy at 298.15 K (kcal/mol): -1993.2948886801
Atomization enthalpy at 298.15 K (kcal/mol): -2005.149788708
Atomization free energy at 298.15 K (kcal/mol): -1840.564218152