Molecule SMILES: CC(C#N)C1CCN1C
Rotational constants A, B, C (GHz): 2.21229, 1.3397, 1.0685
Dipole moment mu (Debye): 4.4056
Isotropic polarizability alpha (Bohr^3): 83.27
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.0417
HOMO-LUMO gap (Hartree): 0.2663
Electronic spatial extent r2 (Bohr^2): 1250.4884
Zero-point vibrational energy (Hartree): 0.182118
Internal energy at 0 K (Hartree): -383.267203
Internal energy at 298.15 K (Hartree): -383.257492
Enthalpy at 298.15 K (Hartree): -383.256548
Free energy at 298.15 K (Hartree): -383.301984
Heat capacity at 298.15 K (cal/mol K): 35.417
Atomization energy at 0 K (kcal/mol): -1988.451146709
Atomization energy at 298.15 K (kcal/mol): -2001.0214069971
Atomization enthalpy at 298.15 K (kcal/mol): -2012.876307025
Atomization free energy at 298.15 K (kcal/mol): -1847.290487123