Molecule SMILES: CC12CC(N1)C=C2C#N
Rotational constants A, B, C (GHz): 2.93554, 1.52008, 1.18376
Dipole moment mu (Debye): 4.851
Isotropic polarizability alpha (Bohr^3): 80.2
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.0522
HOMO-LUMO gap (Hartree): 0.1945
Electronic spatial extent r2 (Bohr^2): 1054.0868
Zero-point vibrational energy (Hartree): 0.137332
Internal energy at 0 K (Hartree): -380.842952
Internal energy at 298.15 K (Hartree): -380.835317
Enthalpy at 298.15 K (Hartree): -380.834373
Free energy at 298.15 K (Hartree): -380.874925
Heat capacity at 298.15 K (cal/mol K): 29.877
Atomization energy at 0 K (kcal/mol): -1722.9150657781
Atomization energy at 298.15 K (kcal/mol): -1733.233823774
Atomization enthalpy at 298.15 K (kcal/mol): -1742.716739782
Atomization free energy at 298.15 K (kcal/mol): -1606.7342844641