Molecule SMILES: CC1(CC2(C1)CCO2)C
Rotational constants A, B, C (GHz): 3.56626, 1.09056, 0.98651
Dipole moment mu (Debye): 1.5492
Isotropic polarizability alpha (Bohr^3): 85.74
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0753
HOMO-LUMO gap (Hartree): 0.3107
Electronic spatial extent r2 (Bohr^2): 1325.2183
Zero-point vibrational energy (Hartree): 0.204427
Internal energy at 0 K (Hartree): -388.275948
Internal energy at 298.15 K (Hartree): -388.266515
Enthalpy at 298.15 K (Hartree): -388.265571
Free energy at 298.15 K (Hartree): -388.310192
Heat capacity at 298.15 K (cal/mol K): 36.371
Atomization energy at 0 K (kcal/mol): -2154.4712028391
Atomization energy at 298.15 K (kcal/mol): -2168.9936436261
Atomization enthalpy at 298.15 K (kcal/mol): -2182.034535664
Atomization free energy at 298.15 K (kcal/mol): -1999.962799314