Molecule SMILES: C1CC11C2C3C=CC2C13
Rotational constants A, B, C (GHz): 4.93557, 1.33926, 1.22248
Dipole moment mu (Debye): 0.0005
Isotropic polarizability alpha (Bohr^3): 84.45
HOMO energy (Hartree): -0.2181
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 1056.4886
Zero-point vibrational energy (Hartree): 0.160839
Internal energy at 0 K (Hartree): -348.675405
Internal energy at 298.15 K (Hartree): -348.668704
Enthalpy at 298.15 K (Hartree): -348.66776
Free energy at 298.15 K (Hartree): -348.706071
Heat capacity at 298.15 K (cal/mol K): 28.73
Atomization energy at 0 K (kcal/mol): -1914.9861580431
Atomization energy at 298.15 K (kcal/mol): -1927.6693699511
Atomization enthalpy at 298.15 K (kcal/mol): -1938.338277969
Atomization free energy at 298.15 K (kcal/mol): -1785.2304745321