Molecule SMILES: CC(C)CCC1(CC1)C
Rotational constants A, B, C (GHz): 3.16472, 0.703, 0.68904
Dipole moment mu (Debye): 0.0771
Isotropic polarizability alpha (Bohr^3): 96.71
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): 0.0827
HOMO-LUMO gap (Hartree): 0.3432
Electronic spatial extent r2 (Bohr^2): 1876.4257
Zero-point vibrational energy (Hartree): 0.250269
Internal energy at 0 K (Hartree): -353.561849
Internal energy at 298.15 K (Hartree): -353.550578
Enthalpy at 298.15 K (Hartree): -353.549634
Free energy at 298.15 K (Hartree): -353.598612
Heat capacity at 298.15 K (cal/mol K): 42.361
Atomization energy at 0 K (kcal/mol): -2469.867266383
Atomization energy at 298.15 K (kcal/mol): -2486.7911841131
Atomization enthalpy at 298.15 K (kcal/mol): -2502.204060171
Atomization free energy at 298.15 K (kcal/mol): -2290.4536581571