Molecule SMILES: ON=C1CCC(C1)C#N
Rotational constants A, B, C (GHz): 3.03062, 1.05649, 0.99777
Dipole moment mu (Debye): 3.8283
Isotropic polarizability alpha (Bohr^3): 75.41
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): -0.0081
HOMO-LUMO gap (Hartree): 0.2446
Electronic spatial extent r2 (Bohr^2): 1241.3298
Zero-point vibrational energy (Hartree): 0.136592
Internal energy at 0 K (Hartree): -418.00043
Internal energy at 298.15 K (Hartree): -417.992005
Enthalpy at 298.15 K (Hartree): -417.991061
Free energy at 298.15 K (Hartree): -418.034057
Heat capacity at 298.15 K (cal/mol K): 31.307
Atomization energy at 0 K (kcal/mol): -1685.058075317
Atomization energy at 298.15 K (kcal/mol): -1694.8804736941
Atomization enthalpy at 298.15 K (kcal/mol): -1704.363389702
Atomization free energy at 298.15 K (kcal/mol): -1569.659170217