Molecule SMILES: C1CC23CC(C2)C=CC13
Rotational constants A, B, C (GHz): 2.86561, 1.87021, 1.43514
Dipole moment mu (Debye): 0.1639
Isotropic polarizability alpha (Bohr^3): 87.1
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.2478
Electronic spatial extent r2 (Bohr^2): 983.0709
Zero-point vibrational energy (Hartree): 0.186375
Internal energy at 0 K (Hartree): -349.929907
Internal energy at 298.15 K (Hartree): -349.923181
Enthalpy at 298.15 K (Hartree): -349.922237
Free energy at 298.15 K (Hartree): -349.960384
Heat capacity at 298.15 K (cal/mol K): 29.641
Atomization energy at 0 K (kcal/mol): -2074.3458336471
Atomization energy at 298.15 K (kcal/mol): -2088.7904633181
Atomization enthalpy at 298.15 K (kcal/mol): -2100.645363346
Atomization free energy at 298.15 K (kcal/mol): -1931.100589163