Molecule SMILES: O=CC12CC(C1)(C2)C#N
Rotational constants A, B, C (GHz): 5.4845, 0.9296, 0.91164
Dipole moment mu (Debye): 2.6962
Isotropic polarizability alpha (Bohr^3): 76.38
HOMO energy (Hartree): -0.268
LUMO energy (Hartree): -0.0493
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 1255.7279
Zero-point vibrational energy (Hartree): 0.124409
Internal energy at 0 K (Hartree): -400.722232
Internal energy at 298.15 K (Hartree): -400.714349
Enthalpy at 298.15 K (Hartree): -400.713405
Free energy at 298.15 K (Hartree): -400.75515
Heat capacity at 298.15 K (cal/mol K): 29.182
Atomization energy at 0 K (kcal/mol): -1659.4331177931
Atomization energy at 298.15 K (kcal/mol): -1668.7077008131
Atomization enthalpy at 298.15 K (kcal/mol): -1677.597620816
Atomization free energy at 298.15 K (kcal/mol): -1550.582896617