Molecule SMILES: CC1COCCCCO1
Rotational constants A, B, C (GHz): 2.26119, 1.47914, 1.04156
Dipole moment mu (Debye): 1.9318
Isotropic polarizability alpha (Bohr^3): 82.48
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0786
HOMO-LUMO gap (Hartree): 0.3153
Electronic spatial extent r2 (Bohr^2): 1251.8679
Zero-point vibrational energy (Hartree): 0.206978
Internal energy at 0 K (Hartree): -425.421705
Internal energy at 298.15 K (Hartree): -425.412643
Enthalpy at 298.15 K (Hartree): -425.411699
Free energy at 298.15 K (Hartree): -425.455131
Heat capacity at 298.15 K (cal/mol K): 35.157
Atomization energy at 0 K (kcal/mol): -2109.259179389
Atomization energy at 298.15 K (kcal/mol): -2124.013798506
Atomization enthalpy at 298.15 K (kcal/mol): -2137.054690544
Atomization free energy at 298.15 K (kcal/mol): -1953.98144983