Molecule SMILES: C1C2CC=CCC=CC12
Rotational constants A, B, C (GHz): 2.47674, 1.68272, 1.15825
Dipole moment mu (Debye): 0.1801
Isotropic polarizability alpha (Bohr^3): 88.57
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.2478
Electronic spatial extent r2 (Bohr^2): 1118.6366
Zero-point vibrational energy (Hartree): 0.184927
Internal energy at 0 K (Hartree): -349.944842
Internal energy at 298.15 K (Hartree): -349.936953
Enthalpy at 298.15 K (Hartree): -349.936009
Free energy at 298.15 K (Hartree): -349.976851
Heat capacity at 298.15 K (cal/mol K): 32.126
Atomization energy at 0 K (kcal/mol): -2083.717680562
Atomization energy at 298.15 K (kcal/mol): -2097.4325172661
Atomization enthalpy at 298.15 K (kcal/mol): -2109.287417294
Atomization free energy at 298.15 K (kcal/mol): -1941.4337798661