Molecule SMILES: CCCCCC1CCO1
Rotational constants A, B, C (GHz): 5.86083, 0.50881, 0.49122
Dipole moment mu (Debye): 1.5378
Isotropic polarizability alpha (Bohr^3): 90.75
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.089
HOMO-LUMO gap (Hartree): 0.3293
Electronic spatial extent r2 (Bohr^2): 2351.0582
Zero-point vibrational energy (Hartree): 0.228291
Internal energy at 0 K (Hartree): -389.485573
Internal energy at 298.15 K (Hartree): -389.474873
Enthalpy at 298.15 K (Hartree): -389.473929
Free energy at 298.15 K (Hartree): -389.522903
Heat capacity at 298.15 K (cal/mol K): 38.031
Atomization energy at 0 K (kcal/mol): -2285.6701570501
Atomization energy at 298.15 K (kcal/mol): -2301.1746494221
Atomization enthalpy at 298.15 K (kcal/mol): -2315.40153347
Atomization free energy at 298.15 K (kcal/mol): -2119.7272845271