Molecule SMILES: C1CC2C=CC1CC=C2
Rotational constants A, B, C (GHz): 2.13575, 2.03818, 1.74631
Dipole moment mu (Debye): 0.2483
Isotropic polarizability alpha (Bohr^3): 86.11
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.242
Electronic spatial extent r2 (Bohr^2): 959.2166
Zero-point vibrational energy (Hartree): 0.187188
Internal energy at 0 K (Hartree): -349.976967
Internal energy at 298.15 K (Hartree): -349.969818
Enthalpy at 298.15 K (Hartree): -349.968874
Free energy at 298.15 K (Hartree): -350.008079
Heat capacity at 298.15 K (cal/mol K): 30.112
Atomization energy at 0 K (kcal/mol): -2103.876407187
Atomization energy at 298.15 K (kcal/mol): -2118.0556005511
Atomization enthalpy at 298.15 K (kcal/mol): -2129.910500579
Atomization free energy at 298.15 K (kcal/mol): -1961.0296309181