Molecule SMILES: CCC12C3OC1CC23O
Rotational constants A, B, C (GHz): 2.44472, 1.52332, 1.20053
Dipole moment mu (Debye): 0.8564
Isotropic polarizability alpha (Bohr^3): 74.9
HOMO energy (Hartree): -0.2154
LUMO energy (Hartree): 0.0704
HOMO-LUMO gap (Hartree): 0.2857
Electronic spatial extent r2 (Bohr^2): 1116.8875
Zero-point vibrational energy (Hartree): 0.158205
Internal energy at 0 K (Hartree): -422.955843
Internal energy at 298.15 K (Hartree): -422.947373
Enthalpy at 298.15 K (Hartree): -422.946428
Free energy at 298.15 K (Hartree): -422.988951
Heat capacity at 298.15 K (cal/mol K): 32.596
Atomization energy at 0 K (kcal/mol): -1817.6118214591
Atomization energy at 298.15 K (kcal/mol): -1829.1837149281
Atomization enthalpy at 298.15 K (kcal/mol): -1839.8519954371
Atomization free energy at 298.15 K (kcal/mol): -1688.876467582