Molecule SMILES: C1CC2CCCCC2O1
Rotational constants A, B, C (GHz): 3.02028, 1.38382, 1.01933
Dipole moment mu (Debye): 1.5367
Isotropic polarizability alpha (Bohr^3): 85.06
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0873
HOMO-LUMO gap (Hartree): 0.3259
Electronic spatial extent r2 (Bohr^2): 1226.6885
Zero-point vibrational energy (Hartree): 0.210101
Internal energy at 0 K (Hartree): -388.323488
Internal energy at 298.15 K (Hartree): -388.31562
Enthalpy at 298.15 K (Hartree): -388.314676
Free energy at 298.15 K (Hartree): -388.355849
Heat capacity at 298.15 K (cal/mol K): 31.851
Atomization energy at 0 K (kcal/mol): -2184.3029806991
Atomization energy at 298.15 K (kcal/mol): -2199.8074730711
Atomization enthalpy at 298.15 K (kcal/mol): -2212.848365109
Atomization free energy at 298.15 K (kcal/mol): -2028.6129777271