Molecule SMILES: ON=C1CC(C=C1)C#N
Rotational constants A, B, C (GHz): 5.16548, 0.8862, 0.80309
Dipole moment mu (Debye): 3.4978
Isotropic polarizability alpha (Bohr^3): 78.07
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0508
HOMO-LUMO gap (Hartree): 0.1911
Electronic spatial extent r2 (Bohr^2): 1351.1738
Zero-point vibrational energy (Hartree): 0.113105
Internal energy at 0 K (Hartree): -416.794851
Internal energy at 298.15 K (Hartree): -416.786754
Enthalpy at 298.15 K (Hartree): -416.78581
Free energy at 298.15 K (Hartree): -416.828204
Heat capacity at 298.15 K (cal/mol K): 29.717
Atomization energy at 0 K (kcal/mol): -1556.39802252
Atomization energy at 298.15 K (kcal/mol): -1564.649138361
Atomization enthalpy at 298.15 K (kcal/mol): -1572.946062359
Atomization free energy at 298.15 K (kcal/mol): -1454.1981417261