Molecule SMILES: CCC1(COCO1)CC
Rotational constants A, B, C (GHz): 2.1092, 1.5259, 1.14642
Dipole moment mu (Debye): 1.2597
Isotropic polarizability alpha (Bohr^3): 80.56
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.3281
Electronic spatial extent r2 (Bohr^2): 1218.0536
Zero-point vibrational energy (Hartree): 0.20515
Internal energy at 0 K (Hartree): -425.437242
Internal energy at 298.15 K (Hartree): -425.427321
Enthalpy at 298.15 K (Hartree): -425.426377
Free energy at 298.15 K (Hartree): -425.472043
Heat capacity at 298.15 K (cal/mol K): 36.745
Atomization energy at 0 K (kcal/mol): -2119.0087867221
Atomization energy at 298.15 K (kcal/mol): -2133.2243756081
Atomization enthalpy at 298.15 K (kcal/mol): -2146.265267646
Atomization free energy at 298.15 K (kcal/mol): -1964.5938820381