Molecule SMILES: CC1CC(N)(C=C1)C#N
Rotational constants A, B, C (GHz): 2.87315, 1.14777, 1.09376
Dipole moment mu (Debye): 3.001
Isotropic polarizability alpha (Bohr^3): 81.77
HOMO energy (Hartree): -0.2652
LUMO energy (Hartree): -0.006
HOMO-LUMO gap (Hartree): 0.2591
Electronic spatial extent r2 (Bohr^2): 1226.9481
Zero-point vibrational energy (Hartree): 0.159936
Internal energy at 0 K (Hartree): -382.09372
Internal energy at 298.15 K (Hartree): -382.084692
Enthalpy at 298.15 K (Hartree): -382.083748
Free energy at 298.15 K (Hartree): -382.127387
Heat capacity at 298.15 K (cal/mol K): 34.141
Atomization energy at 0 K (kcal/mol): -1879.9316227761
Atomization energy at 298.15 K (kcal/mol): -1891.1533662231
Atomization enthalpy at 298.15 K (kcal/mol): -1901.822274241
Atomization free energy at 298.15 K (kcal/mol): -1751.442879936