Molecule SMILES: C1C=CC2CC=CC1C2
Rotational constants A, B, C (GHz): 2.40864, 1.94838, 1.54461
Dipole moment mu (Debye): 0.1455
Isotropic polarizability alpha (Bohr^3): 87.12
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0306
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 980.2814
Zero-point vibrational energy (Hartree): 0.187196
Internal energy at 0 K (Hartree): -349.990538
Internal energy at 298.15 K (Hartree): -349.98356
Enthalpy at 298.15 K (Hartree): -349.982616
Free energy at 298.15 K (Hartree): -350.021379
Heat capacity at 298.15 K (cal/mol K): 29.833
Atomization energy at 0 K (kcal/mol): -2112.3923318261
Atomization energy at 298.15 K (kcal/mol): -2126.6788292291
Atomization enthalpy at 298.15 K (kcal/mol): -2138.533729257
Atomization free energy at 298.15 K (kcal/mol): -1969.3755006181