Molecule SMILES: CCC1OCC1COC
Rotational constants A, B, C (GHz): 3.12429, 0.8272, 0.70729
Dipole moment mu (Debye): 1.9619
Isotropic polarizability alpha (Bohr^3): 83.26
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0845
HOMO-LUMO gap (Hartree): 0.3253
Electronic spatial extent r2 (Bohr^2): 1693.675
Zero-point vibrational energy (Hartree): 0.204188
Internal energy at 0 K (Hartree): -425.399073
Internal energy at 298.15 K (Hartree): -425.38852
Enthalpy at 298.15 K (Hartree): -425.387576
Free energy at 298.15 K (Hartree): -425.435842
Heat capacity at 298.15 K (cal/mol K): 36.952
Atomization energy at 0 K (kcal/mol): -2095.0573957011
Atomization energy at 298.15 K (kcal/mol): -2108.8763988991
Atomization enthalpy at 298.15 K (kcal/mol): -2121.917290937
Atomization free energy at 298.15 K (kcal/mol): -1941.877428729