Molecule SMILES: c1c(non1)CC2CC2
Rotational constants A, B, C (GHz): 4.77918, 0.88684, 0.85456
Dipole moment mu (Debye): 3.8063
Isotropic polarizability alpha (Bohr^3): 73.46
HOMO energy (Hartree): -0.2932
LUMO energy (Hartree): -0.0407
HOMO-LUMO gap (Hartree): 0.2525
Electronic spatial extent r2 (Bohr^2): 1372.0112
Zero-point vibrational energy (Hartree): 0.13668
Internal energy at 0 K (Hartree): -417.956822
Internal energy at 298.15 K (Hartree): -417.948983
Enthalpy at 298.15 K (Hartree): -417.948039
Free energy at 298.15 K (Hartree): -417.990729
Heat capacity at 298.15 K (cal/mol K): 28.688
Atomization energy at 0 K (kcal/mol): -1657.693662845
Atomization energy at 298.15 K (kcal/mol): -1667.8837814961
Atomization enthalpy at 298.15 K (kcal/mol): -1677.366697504
Atomization free energy at 298.15 K (kcal/mol): -1542.4704602651