Molecule SMILES: C1C2CC3=CCCC1C23
Rotational constants A, B, C (GHz): 2.82671, 1.89938, 1.37669
Dipole moment mu (Debye): 0.4948
Isotropic polarizability alpha (Bohr^3): 87.44
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.2442
Electronic spatial extent r2 (Bohr^2): 997.895
Zero-point vibrational energy (Hartree): 0.186161
Internal energy at 0 K (Hartree): -349.932075
Internal energy at 298.15 K (Hartree): -349.925151
Enthalpy at 298.15 K (Hartree): -349.924207
Free energy at 298.15 K (Hartree): -349.962965
Heat capacity at 298.15 K (cal/mol K): 29.64
Atomization energy at 0 K (kcal/mol): -2075.706273159
Atomization energy at 298.15 K (kcal/mol): -2090.0266560481
Atomization enthalpy at 298.15 K (kcal/mol): -2101.881556076
Atomization free energy at 298.15 K (kcal/mol): -1932.7201898921