Molecule SMILES: CC(C)C1(C)CCC1C
Rotational constants A, B, C (GHz): 2.12494, 1.31651, 1.12135
Dipole moment mu (Debye): 0.0912
Isotropic polarizability alpha (Bohr^3): 94.94
HOMO energy (Hartree): -0.2718
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.3466
Electronic spatial extent r2 (Bohr^2): 1330.6237
Zero-point vibrational energy (Hartree): 0.250778
Internal energy at 0 K (Hartree): -353.560713
Internal energy at 298.15 K (Hartree): -353.549913
Enthalpy at 298.15 K (Hartree): -353.548969
Free energy at 298.15 K (Hartree): -353.59537
Heat capacity at 298.15 K (cal/mol K): 42.167
Atomization energy at 0 K (kcal/mol): -2469.1544161591
Atomization energy at 298.15 K (kcal/mol): -2486.3738906281
Atomization enthalpy at 298.15 K (kcal/mol): -2501.786766686
Atomization free energy at 298.15 K (kcal/mol): -2288.4192739791