Molecule SMILES: CC1CCCCOC1C
Rotational constants A, B, C (GHz): 2.17541, 1.46888, 1.02809
Dipole moment mu (Debye): 1.1575
Isotropic polarizability alpha (Bohr^3): 88.73
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.3189
Electronic spatial extent r2 (Bohr^2): 1300.1714
Zero-point vibrational energy (Hartree): 0.230519
Internal energy at 0 K (Hartree): -389.507545
Internal energy at 298.15 K (Hartree): -389.498099
Enthalpy at 298.15 K (Hartree): -389.497155
Free energy at 298.15 K (Hartree): -389.541274
Heat capacity at 298.15 K (cal/mol K): 37.338
Atomization energy at 0 K (kcal/mol): -2299.4577847981
Atomization energy at 298.15 K (kcal/mol): -2315.7491734561
Atomization enthalpy at 298.15 K (kcal/mol): -2329.976057504
Atomization free energy at 298.15 K (kcal/mol): -2131.2552523661