Molecule SMILES: CCC1(CCO)OC1C
Rotational constants A, B, C (GHz): 2.37056, 0.98348, 0.78923
Dipole moment mu (Debye): 1.2302
Isotropic polarizability alpha (Bohr^3): 82.19
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.3335
Electronic spatial extent r2 (Bohr^2): 1553.2424
Zero-point vibrational energy (Hartree): 0.202812
Internal energy at 0 K (Hartree): -425.412819
Internal energy at 298.15 K (Hartree): -425.401693
Enthalpy at 298.15 K (Hartree): -425.400749
Free energy at 298.15 K (Hartree): -425.449885
Heat capacity at 298.15 K (cal/mol K): 39.763
Atomization energy at 0 K (kcal/mol): -2103.6831344151
Atomization energy at 298.15 K (kcal/mol): -2117.1425749561
Atomization enthalpy at 298.15 K (kcal/mol): -2130.1834669941
Atomization free energy at 298.15 K (kcal/mol): -1950.6895376161