Molecule SMILES: C1C2C=CCCC=CC12
Rotational constants A, B, C (GHz): 2.99155, 1.54776, 1.21693
Dipole moment mu (Debye): 0.2025
Isotropic polarizability alpha (Bohr^3): 90.19
HOMO energy (Hartree): -0.212
LUMO energy (Hartree): 0.0052
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 1085.6933
Zero-point vibrational energy (Hartree): 0.18469
Internal energy at 0 K (Hartree): -349.899784
Internal energy at 298.15 K (Hartree): -349.89207
Enthalpy at 298.15 K (Hartree): -349.891125
Free energy at 298.15 K (Hartree): -349.931323
Heat capacity at 298.15 K (cal/mol K): 32.277
Atomization energy at 0 K (kcal/mol): -2055.4433800401
Atomization energy at 298.15 K (kcal/mol): -2069.2680308191
Atomization enthalpy at 298.15 K (kcal/mol): -2081.122303338
Atomization free energy at 298.15 K (kcal/mol): -1912.8645501141