Molecule SMILES: CC1C2CC(C)C1C2C
Rotational constants A, B, C (GHz): 2.37559, 1.4152, 1.19312
Dipole moment mu (Debye): 0.1532
Isotropic polarizability alpha (Bohr^3): 92.6
HOMO energy (Hartree): -0.2769
LUMO energy (Hartree): 0.0909
HOMO-LUMO gap (Hartree): 0.3678
Electronic spatial extent r2 (Bohr^2): 1236.5484
Zero-point vibrational energy (Hartree): 0.230438
Internal energy at 0 K (Hartree): -352.354513
Internal energy at 298.15 K (Hartree): -352.345286
Enthalpy at 298.15 K (Hartree): -352.344342
Free energy at 298.15 K (Hartree): -352.387558
Heat capacity at 298.15 K (cal/mol K): 37.031
Atomization energy at 0 K (kcal/mol): -2340.104680273
Atomization energy at 298.15 K (kcal/mol): -2356.5341209111
Atomization enthalpy at 298.15 K (kcal/mol): -2370.761004959
Atomization free energy at 298.15 K (kcal/mol): -2171.7289553571