Molecule SMILES: CC1CC2(C)CC=CC12
Rotational constants A, B, C (GHz): 2.30324, 1.67239, 1.21799
Dipole moment mu (Debye): 0.1275
Isotropic polarizability alpha (Bohr^3): 90.25
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2594
Electronic spatial extent r2 (Bohr^2): 1152.0197
Zero-point vibrational energy (Hartree): 0.206615
Internal energy at 0 K (Hartree): -351.170263
Internal energy at 298.15 K (Hartree): -351.161589
Enthalpy at 298.15 K (Hartree): -351.160645
Free energy at 298.15 K (Hartree): -351.203001
Heat capacity at 298.15 K (cal/mol K): 34.927
Atomization energy at 0 K (kcal/mol): -2224.828766937
Atomization energy at 298.15 K (kcal/mol): -2239.8281145641
Atomization enthalpy at 298.15 K (kcal/mol): -2252.869006602
Atomization free energy at 298.15 K (kcal/mol): -2069.63135853