Molecule SMILES: CC1C=CC2CC2C=C1
Rotational constants A, B, C (GHz): 2.82876, 1.39874, 1.06804
Dipole moment mu (Debye): 0.1659
Isotropic polarizability alpha (Bohr^3): 91.8
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0216
HOMO-LUMO gap (Hartree): 0.2502
Electronic spatial extent r2 (Bohr^2): 1205.5747
Zero-point vibrational energy (Hartree): 0.184777
Internal energy at 0 K (Hartree): -349.951016
Internal energy at 298.15 K (Hartree): -349.94286
Enthalpy at 298.15 K (Hartree): -349.941915
Free energy at 298.15 K (Hartree): -349.983929
Heat capacity at 298.15 K (cal/mol K): 32.599
Atomization energy at 0 K (kcal/mol): -2087.591921128
Atomization energy at 298.15 K (kcal/mol): -2101.1392129291
Atomization enthalpy at 298.15 K (kcal/mol): -2112.993485448
Atomization free energy at 298.15 K (kcal/mol): -1945.875288568