Molecule SMILES: C1C2C3C4C3C3C4C1C23
Rotational constants A, B, C (GHz): 3.12888, 2.27708, 2.02386
Dipole moment mu (Debye): 0.1836
Isotropic polarizability alpha (Bohr^3): 79.57
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0861
HOMO-LUMO gap (Hartree): 0.3232
Electronic spatial extent r2 (Bohr^2): 798.981
Zero-point vibrational energy (Hartree): 0.163881
Internal energy at 0 K (Hartree): -348.700585
Internal energy at 298.15 K (Hartree): -348.695206
Enthalpy at 298.15 K (Hartree): -348.694262
Free energy at 298.15 K (Hartree): -348.729824
Heat capacity at 298.15 K (cal/mol K): 25.142
Atomization energy at 0 K (kcal/mol): -1930.786834663
Atomization energy at 298.15 K (kcal/mol): -1944.2996134691
Atomization enthalpy at 298.15 K (kcal/mol): -1954.968521487
Atomization free energy at 298.15 K (kcal/mol): -1800.1356958091