Molecule SMILES: CC(C#N)C(C)N1CC1
Rotational constants A, B, C (GHz): 2.84381, 0.98895, 0.95303
Dipole moment mu (Debye): 3.8763
Isotropic polarizability alpha (Bohr^3): 83.54
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0398
HOMO-LUMO gap (Hartree): 0.2897
Electronic spatial extent r2 (Bohr^2): 1369.158
Zero-point vibrational energy (Hartree): 0.181424
Internal energy at 0 K (Hartree): -383.26189
Internal energy at 298.15 K (Hartree): -383.251954
Enthalpy at 298.15 K (Hartree): -383.25101
Free energy at 298.15 K (Hartree): -383.296751
Heat capacity at 298.15 K (cal/mol K): 36.435
Atomization energy at 0 K (kcal/mol): -1985.117191392
Atomization energy at 298.15 K (kcal/mol): -1997.5462621551
Atomization enthalpy at 298.15 K (kcal/mol): -2009.401162183
Atomization free energy at 298.15 K (kcal/mol): -1844.006732526