Molecule SMILES: c1conc1C2CC2
Rotational constants A, B, C (GHz): 6.09551, 1.39901, 1.25037
Dipole moment mu (Debye): 2.9905
Isotropic polarizability alpha (Bohr^3): 67.12
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): -0.0052
HOMO-LUMO gap (Hartree): 0.2512
Electronic spatial extent r2 (Bohr^2): 958.1348
Zero-point vibrational energy (Hartree): 0.120382
Internal energy at 0 K (Hartree): -362.645686
Internal energy at 298.15 K (Hartree): -362.639118
Enthalpy at 298.15 K (Hartree): -362.638174
Free energy at 298.15 K (Hartree): -362.676846
Heat capacity at 298.15 K (cal/mol K): 24.826
Atomization energy at 0 K (kcal/mol): -1515.247864827
Atomization energy at 298.15 K (kcal/mol): -1524.458441929
Atomization enthalpy at 298.15 K (kcal/mol): -1532.755993436
Atomization free energy at 298.15 K (kcal/mol): -1414.4216012341