Molecule SMILES: CC(C)CC1(CCC1)C
Rotational constants A, B, C (GHz): 2.89083, 0.92296, 0.88105
Dipole moment mu (Debye): 0.0927
Isotropic polarizability alpha (Bohr^3): 95.79
HOMO energy (Hartree): -0.2742
LUMO energy (Hartree): 0.0741
HOMO-LUMO gap (Hartree): 0.3484
Electronic spatial extent r2 (Bohr^2): 1555.3665
Zero-point vibrational energy (Hartree): 0.250907
Internal energy at 0 K (Hartree): -353.561177
Internal energy at 298.15 K (Hartree): -353.550394
Enthalpy at 298.15 K (Hartree): -353.54945
Free energy at 298.15 K (Hartree): -353.596683
Heat capacity at 298.15 K (cal/mol K): 41.432
Atomization energy at 0 K (kcal/mol): -2469.445580335
Atomization energy at 298.15 K (kcal/mol): -2486.6757224571
Atomization enthalpy at 298.15 K (kcal/mol): -2502.088598515
Atomization free energy at 298.15 K (kcal/mol): -2289.243193296