Molecule SMILES: CC1C2C3C2C1C3C
Rotational constants A, B, C (GHz): 3.6099, 1.92241, 1.59025
Dipole moment mu (Debye): 0.2136
Isotropic polarizability alpha (Bohr^3): 77.99
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0983
HOMO-LUMO gap (Hartree): 0.3412
Electronic spatial extent r2 (Bohr^2): 907.31
Zero-point vibrational energy (Hartree): 0.177814
Internal energy at 0 K (Hartree): -311.824802
Internal energy at 298.15 K (Hartree): -311.817443
Enthalpy at 298.15 K (Hartree): -311.816499
Free energy at 298.15 K (Hartree): -311.855817
Heat capacity at 298.15 K (cal/mol K): 29.696
Atomization energy at 0 K (kcal/mol): -1912.23955115
Atomization energy at 298.15 K (kcal/mol): -1925.3977873711
Atomization enthalpy at 298.15 K (kcal/mol): -1936.660318903
Atomization free energy at 298.15 K (kcal/mol): -1778.459024913