Molecule SMILES: CC1C2CC=CC=CC12
Rotational constants A, B, C (GHz): 2.6825, 1.48822, 1.19334
Dipole moment mu (Debye): 0.4209
Isotropic polarizability alpha (Bohr^3): 90.55
HOMO energy (Hartree): -0.2104
LUMO energy (Hartree): -0.0177
HOMO-LUMO gap (Hartree): 0.1928
Electronic spatial extent r2 (Bohr^2): 1134.5108
Zero-point vibrational energy (Hartree): 0.184744
Internal energy at 0 K (Hartree): -349.955637
Internal energy at 298.15 K (Hartree): -349.947449
Enthalpy at 298.15 K (Hartree): -349.946505
Free energy at 298.15 K (Hartree): -349.988142
Heat capacity at 298.15 K (cal/mol K): 32.615
Atomization energy at 0 K (kcal/mol): -2090.4916402171
Atomization energy at 298.15 K (kcal/mol): -2104.0188517301
Atomization enthalpy at 298.15 K (kcal/mol): -2115.873751758
Atomization free energy at 298.15 K (kcal/mol): -1948.518983985