Molecule SMILES: CCC1C(OC)C1OC
Rotational constants A, B, C (GHz): 1.95982, 1.26775, 0.92331
Dipole moment mu (Debye): 1.4812
Isotropic polarizability alpha (Bohr^3): 83.78
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): 0.0714
HOMO-LUMO gap (Hartree): 0.2975
Electronic spatial extent r2 (Bohr^2): 1417.9054
Zero-point vibrational energy (Hartree): 0.202938
Internal energy at 0 K (Hartree): -425.384901
Internal energy at 298.15 K (Hartree): -425.373958
Enthalpy at 298.15 K (Hartree): -425.373014
Free energy at 298.15 K (Hartree): -425.421166
Heat capacity at 298.15 K (cal/mol K): 38.685
Atomization energy at 0 K (kcal/mol): -2086.1643381531
Atomization energy at 298.15 K (kcal/mol): -2099.7386128411
Atomization enthalpy at 298.15 K (kcal/mol): -2112.7795048791
Atomization free energy at 298.15 K (kcal/mol): -1932.6681066451