Molecule SMILES: CCCCCC1COC1
Rotational constants A, B, C (GHz): 6.03676, 0.48679, 0.47211
Dipole moment mu (Debye): 2.0086
Isotropic polarizability alpha (Bohr^3): 89.96
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.3205
Electronic spatial extent r2 (Bohr^2): 2405.937
Zero-point vibrational energy (Hartree): 0.228372
Internal energy at 0 K (Hartree): -389.47974
Internal energy at 298.15 K (Hartree): -389.468996
Enthalpy at 298.15 K (Hartree): -389.468052
Free energy at 298.15 K (Hartree): -389.517377
Heat capacity at 298.15 K (cal/mol K): 37.893
Atomization energy at 0 K (kcal/mol): -2282.0098970531
Atomization energy at 298.15 K (kcal/mol): -2297.4867790291
Atomization enthalpy at 298.15 K (kcal/mol): -2311.713663077
Atomization free energy at 298.15 K (kcal/mol): -2116.2596697931