Molecule SMILES: CN1C2C=CCC12C#N
Rotational constants A, B, C (GHz): 2.71595, 1.50659, 1.26394
Dipole moment mu (Debye): 5.0261
Isotropic polarizability alpha (Bohr^3): 78.43
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): -0.017
HOMO-LUMO gap (Hartree): 0.2339
Electronic spatial extent r2 (Bohr^2): 1044.442
Zero-point vibrational energy (Hartree): 0.136517
Internal energy at 0 K (Hartree): -380.861421
Internal energy at 298.15 K (Hartree): -380.853506
Enthalpy at 298.15 K (Hartree): -380.852562
Free energy at 298.15 K (Hartree): -380.893605
Heat capacity at 298.15 K (cal/mol K): 30.379
Atomization energy at 0 K (kcal/mol): -1734.504529499
Atomization energy at 298.15 K (kcal/mol): -1744.647584975
Atomization enthalpy at 298.15 K (kcal/mol): -1754.130500983
Atomization free energy at 298.15 K (kcal/mol): -1618.456152584