Molecule SMILES: NC1COCC1C#N
Rotational constants A, B, C (GHz): 3.66482, 1.71479, 1.32603
Dipole moment mu (Debye): 3.4561
Isotropic polarizability alpha (Bohr^3): 64.69
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): 0.0264
HOMO-LUMO gap (Hartree): 0.2845
Electronic spatial extent r2 (Bohr^2): 913.8817
Zero-point vibrational energy (Hartree): 0.132692
Internal energy at 0 K (Hartree): -379.928435
Internal energy at 298.15 K (Hartree): -379.920787
Enthalpy at 298.15 K (Hartree): -379.919843
Free energy at 298.15 K (Hartree): -379.960806
Heat capacity at 298.15 K (cal/mol K): 27.734
Atomization energy at 0 K (kcal/mol): -1543.72861581
Atomization energy at 298.15 K (kcal/mol): -1553.149408427
Atomization enthalpy at 298.15 K (kcal/mol): -1562.039955939
Atomization free energy at 298.15 K (kcal/mol): -1436.668677811