Molecule SMILES: CC(C)C1C2C3CC1C23
Rotational constants A, B, C (GHz): 3.16267, 1.26127, 1.0985
Dipole moment mu (Debye): 0.2479
Isotropic polarizability alpha (Bohr^3): 88.31
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0838
HOMO-LUMO gap (Hartree): 0.326
Electronic spatial extent r2 (Bohr^2): 1231.0569
Zero-point vibrational energy (Hartree): 0.206425
Internal energy at 0 K (Hartree): -351.111023
Internal energy at 298.15 K (Hartree): -351.102444
Enthalpy at 298.15 K (Hartree): -351.1015
Free energy at 298.15 K (Hartree): -351.144151
Heat capacity at 298.15 K (cal/mol K): 34.323
Atomization energy at 0 K (kcal/mol): -2187.655133777
Atomization energy at 298.15 K (kcal/mol): -2202.7140947591
Atomization enthalpy at 298.15 K (kcal/mol): -2215.754986797
Atomization free energy at 298.15 K (kcal/mol): -2032.7024538801