Molecule SMILES: NC1C=CCC1(N)C#N
Rotational constants A, B, C (GHz): 2.27644, 1.54577, 1.24736
Dipole moment mu (Debye): 5.7818
Isotropic polarizability alpha (Bohr^3): 77.07
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): -0.0036
HOMO-LUMO gap (Hartree): 0.2447
Electronic spatial extent r2 (Bohr^2): 1078.24
Zero-point vibrational energy (Hartree): 0.149352
Internal energy at 0 K (Hartree): -398.136809
Internal energy at 298.15 K (Hartree): -398.128032
Enthalpy at 298.15 K (Hartree): -398.127087
Free energy at 298.15 K (Hartree): -398.169945
Heat capacity at 298.15 K (cal/mol K): 33.58
Atomization energy at 0 K (kcal/mol): -1758.3661867331
Atomization energy at 298.15 K (kcal/mol): -1768.8562546861
Atomization enthalpy at 298.15 K (kcal/mol): -1778.93153919
Atomization free energy at 298.15 K (kcal/mol): -1635.921610581