Molecule SMILES: CC(CC#N)N1CCC1
Rotational constants A, B, C (GHz): 2.23411, 1.30479, 0.86908
Dipole moment mu (Debye): 3.761
Isotropic polarizability alpha (Bohr^3): 83.61
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): 0.0338
HOMO-LUMO gap (Hartree): 0.2583
Electronic spatial extent r2 (Bohr^2): 1352.6431
Zero-point vibrational energy (Hartree): 0.182452
Internal energy at 0 K (Hartree): -383.265562
Internal energy at 298.15 K (Hartree): -383.25606
Enthalpy at 298.15 K (Hartree): -383.255116
Free energy at 298.15 K (Hartree): -383.30033
Heat capacity at 298.15 K (cal/mol K): 34.806
Atomization energy at 0 K (kcal/mol): -1987.42140444
Atomization energy at 298.15 K (kcal/mol): -2000.122814109
Atomization enthalpy at 298.15 K (kcal/mol): -2011.977714137
Atomization free energy at 298.15 K (kcal/mol): -1846.252587237