Molecule SMILES: C1CCC2(C1)CCCO2
Rotational constants A, B, C (GHz): 3.39002, 1.21486, 1.15384
Dipole moment mu (Debye): 1.2677
Isotropic polarizability alpha (Bohr^3): 84.66
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0806
HOMO-LUMO gap (Hartree): 0.3191
Electronic spatial extent r2 (Bohr^2): 1210.0082
Zero-point vibrational energy (Hartree): 0.208643
Internal energy at 0 K (Hartree): -388.321931
Internal energy at 298.15 K (Hartree): -388.313517
Enthalpy at 298.15 K (Hartree): -388.312573
Free energy at 298.15 K (Hartree): -388.356664
Heat capacity at 298.15 K (cal/mol K): 32.744
Atomization energy at 0 K (kcal/mol): -2183.3259491861
Atomization energy at 298.15 K (kcal/mol): -2198.4878216441
Atomization enthalpy at 298.15 K (kcal/mol): -2211.528713682
Atomization free energy at 298.15 K (kcal/mol): -2029.1243975621