Molecule SMILES: C1CC2C1C21CC=CC1
Rotational constants A, B, C (GHz): 3.85383, 1.26503, 1.1332
Dipole moment mu (Debye): 0.2161
Isotropic polarizability alpha (Bohr^3): 86.97
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.2639
Electronic spatial extent r2 (Bohr^2): 1156.4472
Zero-point vibrational energy (Hartree): 0.18459
Internal energy at 0 K (Hartree): -349.936285
Internal energy at 298.15 K (Hartree): -349.928643
Enthalpy at 298.15 K (Hartree): -349.927699
Free energy at 298.15 K (Hartree): -349.969043
Heat capacity at 298.15 K (cal/mol K): 30.865
Atomization energy at 0 K (kcal/mol): -2078.348086049
Atomization energy at 298.15 K (kcal/mol): -2092.2179174761
Atomization enthalpy at 298.15 K (kcal/mol): -2104.072817504
Atomization free energy at 298.15 K (kcal/mol): -1936.5341895941