Molecule SMILES: C1CC11C2C3C=CC1C23
Rotational constants A, B, C (GHz): 3.31838, 1.6852, 1.48457
Dipole moment mu (Debye): 0.3857
Isotropic polarizability alpha (Bohr^3): 83.32
HOMO energy (Hartree): -0.2175
LUMO energy (Hartree): 0.0176
HOMO-LUMO gap (Hartree): 0.2351
Electronic spatial extent r2 (Bohr^2): 956.4741
Zero-point vibrational energy (Hartree): 0.161217
Internal energy at 0 K (Hartree): -348.705565
Internal energy at 298.15 K (Hartree): -348.698847
Enthalpy at 298.15 K (Hartree): -348.697903
Free energy at 298.15 K (Hartree): -348.736229
Heat capacity at 298.15 K (cal/mol K): 28.865
Atomization energy at 0 K (kcal/mol): -1933.911829483
Atomization energy at 298.15 K (kcal/mol): -1946.5843737381
Atomization enthalpy at 298.15 K (kcal/mol): -1957.253281756
Atomization free energy at 298.15 K (kcal/mol): -1804.154890954