Molecule SMILES: CN=C1CCC(O1)C#N
Rotational constants A, B, C (GHz): 3.01522, 1.1482, 0.96602
Dipole moment mu (Debye): 3.3912
Isotropic polarizability alpha (Bohr^3): 75.9
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): 0.0051
HOMO-LUMO gap (Hartree): 0.264
Electronic spatial extent r2 (Bohr^2): 1251.976
Zero-point vibrational energy (Hartree): 0.13617
Internal energy at 0 K (Hartree): -418.037211
Internal energy at 298.15 K (Hartree): -418.02838
Enthalpy at 298.15 K (Hartree): -418.027436
Free energy at 298.15 K (Hartree): -418.072209
Heat capacity at 298.15 K (cal/mol K): 31.023
Atomization energy at 0 K (kcal/mol): -1708.1384838461
Atomization energy at 298.15 K (kcal/mol): -1717.7061135691
Atomization enthalpy at 298.15 K (kcal/mol): -1727.189029577
Atomization free energy at 298.15 K (kcal/mol): -1593.599893585