Molecule SMILES: C1CC=C(C1)C#N
Rotational constants A, B, C (GHz): 7.19321, 1.80896, 1.49248
Dipole moment mu (Debye): 4.536
Isotropic polarizability alpha (Bohr^3): 65.88
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): -0.039
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 790.5964
Zero-point vibrational energy (Hartree): 0.11553
Internal energy at 0 K (Hartree): -287.478272
Internal energy at 298.15 K (Hartree): -287.471971
Enthalpy at 298.15 K (Hartree): -287.471027
Free energy at 298.15 K (Hartree): -287.508562
Heat capacity at 298.15 K (cal/mol K): 22.929
Atomization energy at 0 K (kcal/mol): -1450.717976812
Atomization energy at 298.15 K (kcal/mol): -1459.207546073
Atomization enthalpy at 298.15 K (kcal/mol): -1466.912729084
Atomization free energy at 298.15 K (kcal/mol): -1358.728922466