Molecule SMILES: NC1(CC1)C1(CO1)C#N
Rotational constants A, B, C (GHz): 2.32314, 1.56185, 1.23311
Dipole moment mu (Debye): 3.9653
Isotropic polarizability alpha (Bohr^3): 72.3
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0052
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 1068.8161
Zero-point vibrational energy (Hartree): 0.134772
Internal energy at 0 K (Hartree): -417.969366
Internal energy at 298.15 K (Hartree): -417.960406
Enthalpy at 298.15 K (Hartree): -417.959462
Free energy at 298.15 K (Hartree): -418.003123
Heat capacity at 298.15 K (cal/mol K): 33.125
Atomization energy at 0 K (kcal/mol): -1665.565135741
Atomization energy at 298.15 K (kcal/mol): -1675.051816803
Atomization enthalpy at 298.15 K (kcal/mol): -1684.534732811
Atomization free energy at 298.15 K (kcal/mol): -1550.2478068111