Molecule SMILES: CC(C)(C#N)N1CCC1
Rotational constants A, B, C (GHz): 2.26589, 1.35089, 1.22831
Dipole moment mu (Debye): 3.1815
Isotropic polarizability alpha (Bohr^3): 82.85
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0369
HOMO-LUMO gap (Hartree): 0.2706
Electronic spatial extent r2 (Bohr^2): 1183.8859
Zero-point vibrational energy (Hartree): 0.18177
Internal energy at 0 K (Hartree): -383.268141
Internal energy at 298.15 K (Hartree): -383.258464
Enthalpy at 298.15 K (Hartree): -383.25752
Free energy at 298.15 K (Hartree): -383.302286
Heat capacity at 298.15 K (cal/mol K): 36.043
Atomization energy at 0 K (kcal/mol): -1989.039750151
Atomization energy at 298.15 K (kcal/mol): -2001.631345745
Atomization enthalpy at 298.15 K (kcal/mol): -2013.486245773
Atomization free energy at 298.15 K (kcal/mol): -1847.479994841