Molecule SMILES: CCC1OCCCCO1
Rotational constants A, B, C (GHz): 2.79252, 1.21088, 0.92156
Dipole moment mu (Debye): 1.9504
Isotropic polarizability alpha (Bohr^3): 82.29
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0806
HOMO-LUMO gap (Hartree): 0.3293
Electronic spatial extent r2 (Bohr^2): 1359.022
Zero-point vibrational energy (Hartree): 0.206548
Internal energy at 0 K (Hartree): -425.438504
Internal energy at 298.15 K (Hartree): -425.429126
Enthalpy at 298.15 K (Hartree): -425.428182
Free energy at 298.15 K (Hartree): -425.472867
Heat capacity at 298.15 K (cal/mol K): 35.359
Atomization energy at 0 K (kcal/mol): -2119.8007030801
Atomization energy at 298.15 K (kcal/mol): -2134.357029353
Atomization enthalpy at 298.15 K (kcal/mol): -2147.397921391
Atomization free energy at 298.15 K (kcal/mol): -1965.110949454