Molecule SMILES: C1C=CC2CC=CCC12
Rotational constants A, B, C (GHz): 3.21851, 1.48624, 1.07202
Dipole moment mu (Debye): 0.1283
Isotropic polarizability alpha (Bohr^3): 88.22
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0252
HOMO-LUMO gap (Hartree): 0.2596
Electronic spatial extent r2 (Bohr^2): 1144.329
Zero-point vibrational energy (Hartree): 0.186216
Internal energy at 0 K (Hartree): -349.983653
Internal energy at 298.15 K (Hartree): -349.97639
Enthalpy at 298.15 K (Hartree): -349.975446
Free energy at 298.15 K (Hartree): -350.015005
Heat capacity at 298.15 K (cal/mol K): 30.353
Atomization energy at 0 K (kcal/mol): -2108.071932361
Atomization energy at 298.15 K (kcal/mol): -2122.1795896991
Atomization enthalpy at 298.15 K (kcal/mol): -2134.034489727
Atomization free energy at 298.15 K (kcal/mol): -1965.375758252