Molecule SMILES: CC1CC2CCC(C)C12
Rotational constants A, B, C (GHz): 1.91945, 1.83467, 1.17524
Dipole moment mu (Debye): 0.1779
Isotropic polarizability alpha (Bohr^3): 91.35
HOMO energy (Hartree): -0.2712
LUMO energy (Hartree): 0.071
HOMO-LUMO gap (Hartree): 0.3422
Electronic spatial extent r2 (Bohr^2): 1200.5774
Zero-point vibrational energy (Hartree): 0.231249
Internal energy at 0 K (Hartree): -352.368695
Internal energy at 298.15 K (Hartree): -352.359807
Enthalpy at 298.15 K (Hartree): -352.358863
Free energy at 298.15 K (Hartree): -352.40181
Heat capacity at 298.15 K (cal/mol K): 35.939
Atomization energy at 0 K (kcal/mol): -2349.004012911
Atomization energy at 298.15 K (kcal/mol): -2365.6461791001
Atomization enthalpy at 298.15 K (kcal/mol): -2379.873063148
Atomization free energy at 298.15 K (kcal/mol): -2180.6722136251