Molecule SMILES: C1C2CC3C4C=C1C2C34
Rotational constants A, B, C (GHz): 3.01327, 2.19271, 1.84199
Dipole moment mu (Debye): 1.0088
Isotropic polarizability alpha (Bohr^3): 82.65
HOMO energy (Hartree): -0.2052
LUMO energy (Hartree): 0.0058
HOMO-LUMO gap (Hartree): 0.211
Electronic spatial extent r2 (Bohr^2): 836.2439
Zero-point vibrational energy (Hartree): 0.163721
Internal energy at 0 K (Hartree): -348.721579
Internal energy at 298.15 K (Hartree): -348.715745
Enthalpy at 298.15 K (Hartree): -348.7148
Free energy at 298.15 K (Hartree): -348.751217
Heat capacity at 298.15 K (cal/mol K): 26.396
Atomization energy at 0 K (kcal/mol): -1943.9607586091
Atomization energy at 298.15 K (kcal/mol): -1957.1880208201
Atomization enthalpy at 298.15 K (kcal/mol): -1967.856301329
Atomization free energy at 298.15 K (kcal/mol): -1813.5599958461