Molecule SMILES: CC12CC=C(C#N)C1N2
Rotational constants A, B, C (GHz): 3.98978, 1.11784, 0.98417
Dipole moment mu (Debye): 4.5564
Isotropic polarizability alpha (Bohr^3): 80.86
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): -0.0531
HOMO-LUMO gap (Hartree): 0.1967
Electronic spatial extent r2 (Bohr^2): 1209.6164
Zero-point vibrational energy (Hartree): 0.137102
Internal energy at 0 K (Hartree): -380.880938
Internal energy at 298.15 K (Hartree): -380.872989
Enthalpy at 298.15 K (Hartree): -380.872045
Free energy at 298.15 K (Hartree): -380.913284
Heat capacity at 298.15 K (cal/mol K): 30.465
Atomization energy at 0 K (kcal/mol): -1746.7516226521
Atomization energy at 298.15 K (kcal/mol): -1756.8733428221
Atomization enthalpy at 298.15 K (kcal/mol): -1766.35625883
Atomization free energy at 298.15 K (kcal/mol): -1630.8049021951