Molecule SMILES: CC1(C)NC1C#N
Rotational constants A, B, C (GHz): 5.07043, 1.87702, 1.67008
Dipole moment mu (Debye): 4.9807
Isotropic polarizability alpha (Bohr^3): 62.44
HOMO energy (Hartree): -0.2708
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.2882
Electronic spatial extent r2 (Bohr^2): 784.5465
Zero-point vibrational energy (Hartree): 0.124443
Internal energy at 0 K (Hartree): -304.696023
Internal energy at 298.15 K (Hartree): -304.688535
Enthalpy at 298.15 K (Hartree): -304.687591
Free energy at 298.15 K (Hartree): -304.727176
Heat capacity at 298.15 K (cal/mol K): 27.186
Atomization energy at 0 K (kcal/mol): -1438.411897813
Atomization energy at 298.15 K (kcal/mol): -1447.044539126
Atomization enthalpy at 298.15 K (kcal/mol): -1455.342718142
Atomization free energy at 298.15 K (kcal/mol): -1339.970795929