Molecule SMILES: CC1CC=C2C3CC3C12
Rotational constants A, B, C (GHz): 2.81398, 1.64474, 1.30794
Dipole moment mu (Debye): 0.4425
Isotropic polarizability alpha (Bohr^3): 87.98
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): 0.023
HOMO-LUMO gap (Hartree): 0.2427
Electronic spatial extent r2 (Bohr^2): 1058.7885
Zero-point vibrational energy (Hartree): 0.18436
Internal energy at 0 K (Hartree): -349.912993
Internal energy at 298.15 K (Hartree): -349.905317
Enthalpy at 298.15 K (Hartree): -349.904373
Free energy at 298.15 K (Hartree): -349.944738
Heat capacity at 298.15 K (cal/mol K): 31.602
Atomization energy at 0 K (kcal/mol): -2063.732146421
Atomization energy at 298.15 K (kcal/mol): -2077.5806425421
Atomization enthalpy at 298.15 K (kcal/mol): -2089.43554257
Atomization free energy at 298.15 K (kcal/mol): -1921.282583349