Molecule SMILES: CC1(C2CO2)C2COC12
Rotational constants A, B, C (GHz): 3.53113, 1.21378, 1.09253
Dipole moment mu (Debye): 2.6986
Isotropic polarizability alpha (Bohr^3): 74.84
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0718
HOMO-LUMO gap (Hartree): 0.3113
Electronic spatial extent r2 (Bohr^2): 1158.7611
Zero-point vibrational energy (Hartree): 0.158238
Internal energy at 0 K (Hartree): -422.949699
Internal energy at 298.15 K (Hartree): -422.94132
Enthalpy at 298.15 K (Hartree): -422.940376
Free energy at 298.15 K (Hartree): -422.983294
Heat capacity at 298.15 K (cal/mol K): 31.671
Atomization energy at 0 K (kcal/mol): -1813.7564061631
Atomization energy at 298.15 K (kcal/mol): -1825.3854029511
Atomization enthalpy at 298.15 K (kcal/mol): -1836.0543109691
Atomization free energy at 298.15 K (kcal/mol): -1685.326649169