Molecule SMILES: c1conc1CC2CC2
Rotational constants A, B, C (GHz): 4.68912, 0.89141, 0.85711
Dipole moment mu (Debye): 2.844
Isotropic polarizability alpha (Bohr^3): 77.33
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): -0.0055
HOMO-LUMO gap (Hartree): 0.2551
Electronic spatial extent r2 (Bohr^2): 1388.5268
Zero-point vibrational energy (Hartree): 0.148714
Internal energy at 0 K (Hartree): -401.932559
Internal energy at 298.15 K (Hartree): -401.924602
Enthalpy at 298.15 K (Hartree): -401.923657
Free energy at 298.15 K (Hartree): -401.966437
Heat capacity at 298.15 K (cal/mol K): 29.638
Atomization energy at 0 K (kcal/mol): -1791.0725833221
Atomization energy at 298.15 K (kcal/mol): -1802.0778361641
Atomization enthalpy at 298.15 K (kcal/mol): -1812.153120668
Atomization free energy at 298.15 K (kcal/mol): -1669.4538090141