Molecule SMILES: CCC1COC11COC1
Rotational constants A, B, C (GHz): 2.81479, 1.15159, 0.95653
Dipole moment mu (Debye): 2.6376
Isotropic polarizability alpha (Bohr^3): 78.08
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0678
HOMO-LUMO gap (Hartree): 0.3149
Electronic spatial extent r2 (Bohr^2): 1319.349
Zero-point vibrational energy (Hartree): 0.181808
Internal energy at 0 K (Hartree): -424.188701
Internal energy at 298.15 K (Hartree): -424.17954
Enthalpy at 298.15 K (Hartree): -424.178596
Free energy at 298.15 K (Hartree): -424.223464
Heat capacity at 298.15 K (cal/mol K): 33.433
Atomization energy at 0 K (kcal/mol): -1963.3896922671
Atomization energy at 298.15 K (kcal/mol): -1976.305082505
Atomization enthalpy at 298.15 K (kcal/mol): -1988.1599825331
Atomization free energy at 298.15 K (kcal/mol): -1822.321904013