Molecule SMILES: CC1CC11C(C)CC1C
Rotational constants A, B, C (GHz): 2.01426, 1.42822, 1.16081
Dipole moment mu (Debye): 0.0193
Isotropic polarizability alpha (Bohr^3): 92.82
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.0791
HOMO-LUMO gap (Hartree): 0.3309
Electronic spatial extent r2 (Bohr^2): 1277.9137
Zero-point vibrational energy (Hartree): 0.227873
Internal energy at 0 K (Hartree): -352.343705
Internal energy at 298.15 K (Hartree): -352.333534
Enthalpy at 298.15 K (Hartree): -352.33259
Free energy at 298.15 K (Hartree): -352.37851
Heat capacity at 298.15 K (cal/mol K): 39.154
Atomization energy at 0 K (kcal/mol): -2333.322563001
Atomization energy at 298.15 K (kcal/mol): -2349.1596351431
Atomization enthalpy at 298.15 K (kcal/mol): -2363.386519191
Atomization free energy at 298.15 K (kcal/mol): -2166.0512539251