Molecule SMILES: CC1CCNC1(C)C#N
Rotational constants A, B, C (GHz): 2.01917, 1.5256, 1.23535
Dipole moment mu (Debye): 3.4557
Isotropic polarizability alpha (Bohr^3): 82.59
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0325
HOMO-LUMO gap (Hartree): 0.2708
Electronic spatial extent r2 (Bohr^2): 1161.0858
Zero-point vibrational energy (Hartree): 0.183484
Internal energy at 0 K (Hartree): -383.296848
Internal energy at 298.15 K (Hartree): -383.287525
Enthalpy at 298.15 K (Hartree): -383.286581
Free energy at 298.15 K (Hartree): -383.331126
Heat capacity at 298.15 K (cal/mol K): 35.469
Atomization energy at 0 K (kcal/mol): -2007.053651014
Atomization energy at 298.15 K (kcal/mol): -2019.8673847941
Atomization enthalpy at 298.15 K (kcal/mol): -2031.722284822
Atomization free energy at 298.15 K (kcal/mol): -1865.577354401