Molecule SMILES: C1C2CC3CC=CC3C12
Rotational constants A, B, C (GHz): 2.8831, 1.71696, 1.40925
Dipole moment mu (Debye): 0.2667
Isotropic polarizability alpha (Bohr^3): 85.01
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0306
HOMO-LUMO gap (Hartree): 0.2653
Electronic spatial extent r2 (Bohr^2): 1007.1129
Zero-point vibrational energy (Hartree): 0.186763
Internal energy at 0 K (Hartree): -349.968462
Internal energy at 298.15 K (Hartree): -349.961462
Enthalpy at 298.15 K (Hartree): -349.960518
Free energy at 298.15 K (Hartree): -349.999648
Heat capacity at 298.15 K (cal/mol K): 29.536
Atomization energy at 0 K (kcal/mol): -2098.539443142
Atomization energy at 298.15 K (kcal/mol): -2112.8121353471
Atomization enthalpy at 298.15 K (kcal/mol): -2124.667035375
Atomization free energy at 298.15 K (kcal/mol): -1955.739102539