Molecule SMILES: CC12CN1C(C=C2)C#N
Rotational constants A, B, C (GHz): 3.12496, 1.25481, 1.19935
Dipole moment mu (Debye): 5.0239
Isotropic polarizability alpha (Bohr^3): 77.9
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.0157
HOMO-LUMO gap (Hartree): 0.2312
Electronic spatial extent r2 (Bohr^2): 1110.279
Zero-point vibrational energy (Hartree): 0.136309
Internal energy at 0 K (Hartree): -380.865009
Internal energy at 298.15 K (Hartree): -380.857043
Enthalpy at 298.15 K (Hartree): -380.856098
Free energy at 298.15 K (Hartree): -380.897454
Heat capacity at 298.15 K (cal/mol K): 30.514
Atomization energy at 0 K (kcal/mol): -1736.756031791
Atomization energy at 298.15 K (kcal/mol): -1746.867084308
Atomization enthalpy at 298.15 K (kcal/mol): -1756.349372807
Atomization free energy at 298.15 K (kcal/mol): -1620.871434725