Molecule SMILES: CC1NC1C#CCC#N
Rotational constants A, B, C (GHz): 3.52906, 0.71882, 0.62904
Dipole moment mu (Debye): 3.9617
Isotropic polarizability alpha (Bohr^3): 82.81
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.0124
HOMO-LUMO gap (Hartree): 0.2662
Electronic spatial extent r2 (Bohr^2): 1732.9839
Zero-point vibrational energy (Hartree): 0.134956
Internal energy at 0 K (Hartree): -380.829086
Internal energy at 298.15 K (Hartree): -380.819496
Enthalpy at 298.15 K (Hartree): -380.818552
Free energy at 298.15 K (Hartree): -380.865917
Heat capacity at 298.15 K (cal/mol K): 33.307
Atomization energy at 0 K (kcal/mol): -1714.2140259841
Atomization energy at 298.15 K (kcal/mol): -1723.3060038851
Atomization enthalpy at 298.15 K (kcal/mol): -1732.788919893
Atomization free energy at 298.15 K (kcal/mol): -1601.0816833921