Molecule SMILES: CC12CC=CC1(N2)C#N
Rotational constants A, B, C (GHz): 2.57916, 1.64598, 1.21559
Dipole moment mu (Debye): 5.2158
Isotropic polarizability alpha (Bohr^3): 78.15
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.0202
HOMO-LUMO gap (Hartree): 0.231
Electronic spatial extent r2 (Bohr^2): 1045.7651
Zero-point vibrational energy (Hartree): 0.136643
Internal energy at 0 K (Hartree): -380.876516
Internal energy at 298.15 K (Hartree): -380.868526
Enthalpy at 298.15 K (Hartree): -380.867582
Free energy at 298.15 K (Hartree): -380.908753
Heat capacity at 298.15 K (cal/mol K): 30.832
Atomization energy at 0 K (kcal/mol): -1743.976777854
Atomization energy at 298.15 K (kcal/mol): -1754.0727701551
Atomization enthalpy at 298.15 K (kcal/mol): -1763.555686163
Atomization free energy at 298.15 K (kcal/mol): -1627.9616589161