Molecule SMILES: CC1(NCCC=C1)C#N
Rotational constants A, B, C (GHz): 2.48401, 1.38974, 1.28563
Dipole moment mu (Debye): 3.3822
Isotropic polarizability alpha (Bohr^3): 81.78
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0021
HOMO-LUMO gap (Hartree): 0.2442
Electronic spatial extent r2 (Bohr^2): 1110.8883
Zero-point vibrational energy (Hartree): 0.160877
Internal energy at 0 K (Hartree): -382.092894
Internal energy at 298.15 K (Hartree): -382.084371
Enthalpy at 298.15 K (Hartree): -382.083427
Free energy at 298.15 K (Hartree): -382.125732
Heat capacity at 298.15 K (cal/mol K): 32.871
Atomization energy at 0 K (kcal/mol): -1879.413300342
Atomization energy at 298.15 K (kcal/mol): -1890.951935834
Atomization enthalpy at 298.15 K (kcal/mol): -1901.620843852
Atomization free energy at 298.15 K (kcal/mol): -1750.4043525411