Molecule SMILES: CCC(C)C1COC1C
Rotational constants A, B, C (GHz): 2.68568, 0.98084, 0.818
Dipole moment mu (Debye): 1.8272
Isotropic polarizability alpha (Bohr^3): 88.49
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0744
HOMO-LUMO gap (Hartree): 0.3135
Electronic spatial extent r2 (Bohr^2): 1544.8513
Zero-point vibrational energy (Hartree): 0.22755
Internal energy at 0 K (Hartree): -389.484335
Internal energy at 298.15 K (Hartree): -389.473603
Enthalpy at 298.15 K (Hartree): -389.472659
Free energy at 298.15 K (Hartree): -389.520448
Heat capacity at 298.15 K (cal/mol K): 39.443
Atomization energy at 0 K (kcal/mol): -2284.8933009081
Atomization energy at 298.15 K (kcal/mol): -2300.3777129921
Atomization enthalpy at 298.15 K (kcal/mol): -2314.60459704
Atomization free energy at 298.15 K (kcal/mol): -2118.1867499321