Molecule SMILES: OC1C2CC(=CC12)C#N
Rotational constants A, B, C (GHz): 3.59247, 1.14282, 1.10985
Dipole moment mu (Debye): 4.0592
Isotropic polarizability alpha (Bohr^3): 77.49
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): -0.0529
HOMO-LUMO gap (Hartree): 0.1947
Electronic spatial extent r2 (Bohr^2): 1125.9265
Zero-point vibrational energy (Hartree): 0.12534
Internal energy at 0 K (Hartree): -400.758337
Internal energy at 298.15 K (Hartree): -400.750602
Enthalpy at 298.15 K (Hartree): -400.749658
Free energy at 298.15 K (Hartree): -400.7906
Heat capacity at 298.15 K (cal/mol K): 29.581
Atomization energy at 0 K (kcal/mol): -1682.089330238
Atomization energy at 298.15 K (kcal/mol): -1691.4567845901
Atomization enthalpy at 298.15 K (kcal/mol): -1700.346704593
Atomization free energy at 298.15 K (kcal/mol): -1572.828090667