Molecule SMILES: CC1(O)CC2OC3C2C13
Rotational constants A, B, C (GHz): 2.96963, 1.58163, 1.54693
Dipole moment mu (Debye): 0.7639
Isotropic polarizability alpha (Bohr^3): 73.1
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0788
HOMO-LUMO gap (Hartree): 0.3083
Electronic spatial extent r2 (Bohr^2): 962.5087
Zero-point vibrational energy (Hartree): 0.159376
Internal energy at 0 K (Hartree): -422.991958
Internal energy at 298.15 K (Hartree): -422.984333
Enthalpy at 298.15 K (Hartree): -422.983389
Free energy at 298.15 K (Hartree): -423.023483
Heat capacity at 298.15 K (cal/mol K): 31.349
Atomization energy at 0 K (kcal/mol): -1840.2743089941
Atomization energy at 298.15 K (kcal/mol): -1852.376447568
Atomization enthalpy at 298.15 K (kcal/mol): -1863.045355586
Atomization free energy at 298.15 K (kcal/mol): -1710.54560837