Molecule SMILES: C1CC2(CC2)C=CC=C1
Rotational constants A, B, C (GHz): 2.95979, 1.40283, 1.07043
Dipole moment mu (Debye): 0.7401
Isotropic polarizability alpha (Bohr^3): 93.7
HOMO energy (Hartree): -0.203
LUMO energy (Hartree): -0.018
HOMO-LUMO gap (Hartree): 0.185
Electronic spatial extent r2 (Bohr^2): 1184.8086
Zero-point vibrational energy (Hartree): 0.185146
Internal energy at 0 K (Hartree): -349.960935
Internal energy at 298.15 K (Hartree): -349.952976
Enthalpy at 298.15 K (Hartree): -349.952032
Free energy at 298.15 K (Hartree): -349.993377
Heat capacity at 298.15 K (cal/mol K): 32.233
Atomization energy at 0 K (kcal/mol): -2093.8161828991
Atomization energy at 298.15 K (kcal/mol): -2107.4870939731
Atomization enthalpy at 298.15 K (kcal/mol): -2119.341994001
Atomization free energy at 298.15 K (kcal/mol): -1951.8039936001