Molecule SMILES: C1CN(C1)CC#N
Rotational constants A, B, C (GHz): 7.78887, 1.55137, 1.368
Dipole moment mu (Debye): 4.3603
Isotropic polarizability alpha (Bohr^3): 62.09
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0225
HOMO-LUMO gap (Hartree): 0.261
Electronic spatial extent r2 (Bohr^2): 862.3786
Zero-point vibrational energy (Hartree): 0.126011
Internal energy at 0 K (Hartree): -304.681903
Internal energy at 298.15 K (Hartree): -304.675041
Enthalpy at 298.15 K (Hartree): -304.674096
Free energy at 298.15 K (Hartree): -304.71314
Heat capacity at 298.15 K (cal/mol K): 24.292
Atomization energy at 0 K (kcal/mol): -1429.551470733
Atomization energy at 298.15 K (kcal/mol): -1438.57693268
Atomization enthalpy at 298.15 K (kcal/mol): -1446.874484187
Atomization free energy at 298.15 K (kcal/mol): -1331.163079605