Molecule SMILES: CCC1CCC(C1)OC
Rotational constants A, B, C (GHz): 3.52871, 0.82814, 0.7836
Dipole moment mu (Debye): 0.9459
Isotropic polarizability alpha (Bohr^3): 89.71
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0854
HOMO-LUMO gap (Hartree): 0.3294
Electronic spatial extent r2 (Bohr^2): 1641.1779
Zero-point vibrational energy (Hartree): 0.229079
Internal energy at 0 K (Hartree): -389.505981
Internal energy at 298.15 K (Hartree): -389.49569
Enthalpy at 298.15 K (Hartree): -389.494746
Free energy at 298.15 K (Hartree): -389.541959
Heat capacity at 298.15 K (cal/mol K): 37.938
Atomization energy at 0 K (kcal/mol): -2298.4763607221
Atomization energy at 298.15 K (kcal/mol): -2314.2375042751
Atomization enthalpy at 298.15 K (kcal/mol): -2328.464388323
Atomization free energy at 298.15 K (kcal/mol): -2131.6850960311