Molecule SMILES: CC1(CCOC1)OC=O
Rotational constants A, B, C (GHz): 3.17158, 1.03156, 0.99499
Dipole moment mu (Debye): 3.1568
Isotropic polarizability alpha (Bohr^3): 72.08
HOMO energy (Hartree): -0.2684
LUMO energy (Hartree): 0.0019
HOMO-LUMO gap (Hartree): 0.2703
Electronic spatial extent r2 (Bohr^2): 1271.9542
Zero-point vibrational energy (Hartree): 0.158459
Internal energy at 0 K (Hartree): -460.189416
Internal energy at 298.15 K (Hartree): -460.180462
Enthalpy at 298.15 K (Hartree): -460.179517
Free energy at 298.15 K (Hartree): -460.223948
Heat capacity at 298.15 K (cal/mol K): 32.628
Atomization energy at 0 K (kcal/mol): -1827.5051283531
Atomization energy at 298.15 K (kcal/mol): -1838.772679957
Atomization enthalpy at 298.15 K (kcal/mol): -1849.440960466
Atomization free energy at 298.15 K (kcal/mol): -1699.40732362