Molecule SMILES: CCC1OC1CCOC
Rotational constants A, B, C (GHz): 4.30112, 0.58409, 0.56363
Dipole moment mu (Debye): 0.9542
Isotropic polarizability alpha (Bohr^3): 84.44
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.0928
HOMO-LUMO gap (Hartree): 0.3457
Electronic spatial extent r2 (Bohr^2): 2093.2436
Zero-point vibrational energy (Hartree): 0.203226
Internal energy at 0 K (Hartree): -425.401083
Internal energy at 298.15 K (Hartree): -425.390138
Enthalpy at 298.15 K (Hartree): -425.389194
Free energy at 298.15 K (Hartree): -425.438648
Heat capacity at 298.15 K (cal/mol K): 38.052
Atomization energy at 0 K (kcal/mol): -2096.3186887911
Atomization energy at 298.15 K (kcal/mol): -2109.891708461
Atomization enthalpy at 298.15 K (kcal/mol): -2122.932600499
Atomization free energy at 298.15 K (kcal/mol): -1943.638218983